PubChemLite - Acetic acid, [(5-chloro-2-methylphenyl)amino]oxo-, [(1e)-[5-[[[2-[(3,4-dimethylphenyl)amino]-1,2-dioxoethyl]amino]methyl]-2-furanyl]methylene]hydrazide (C25H24ClN5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C(=O)NCC2=CC=C(O2)/C=N/NC(=O)C(=O)NC3=C(C=CC(=C3)Cl)C)C

InChI

InChI=1S/C25H24ClN5O5/c1-14-5-7-18(10-16(14)3)29-23(33)22(32)27-12-19-8-9-20(36-19)13-28-31-25(35)24(34)30-21-11-17(26)6-4-15(21)2/h4-11,13H,12H2,1-3H3,(H,27,32)(H,29,33)(H,30,34)(H,31,35)/b28-13+

InChIKey

MDIFTGYHCDYHIA-XODNFHPESA-N

Compound name

N-[[5-[(E)-[[2-(5-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]methyl]-N'-(3,4-dimethylphenyl)oxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	510.15388	229.5
[M+Na]+	532.13582	233.3
[M-H]-	508.13932	241.7
[M+NH4]+	527.18042	236.1
[M+K]+	548.10976	230.7
[M+H-H2O]+	492.14386	219.7
[M+HCOO]-	554.14480	251.0
[M+CH3COO]-	568.16045	254.9
[M+Na-2H]-	530.12127	226.9
[M]+	509.14605	234.7
[M]-	509.14715	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.15388

229.5

[M+Na]+

532.13582

233.3

[M-H]-

508.13932

241.7

[M+NH4]+

527.18042

236.1

[M+K]+

548.10976

230.7

[M+H-H2O]+

492.14386

219.7

[M+HCOO]-

554.14480

251.0

[M+CH3COO]-

568.16045

254.9

[M+Na-2H]-

530.12127

226.9

[M]+

509.14605

234.7

[M]-

509.14715

234.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetic acid, [(5-chloro-2-methylphenyl)amino]oxo-, [(1e)-[5-[[[2-[(3,4-dimethylphenyl)amino]-1,2-dioxoethyl]amino]methyl]-2-furanyl]methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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