PubChemLite - 881664-30-8 (C25H23N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)C(=O)N/N=C/C2=CC=CC=C2OCC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C25H23N3O5/c1-17-7-3-5-9-21(17)27-23(29)24(30)28-26-15-20-8-4-6-10-22(20)33-16-18-11-13-19(14-12-18)25(31)32-2/h3-15H,16H2,1-2H3,(H,27,29)(H,28,30)/b26-15+

InChIKey

RNVGBYXLAYRSLA-CVKSISIWSA-N

Compound name

methyl 4-[[2-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

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]+	446.17104	207.4
[M+Na]+	468.15298	210.4
[M-H]-	444.15648	217.8
[M+NH4]+	463.19758	215.0
[M+K]+	484.12692	207.7
[M+H-H2O]+	428.16102	195.7
[M+HCOO]-	490.16196	232.3
[M+CH3COO]-	504.17761	238.9
[M+Na-2H]-	466.13843	208.6
[M]+	445.16321	210.2
[M]-	445.16431	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.17104

207.4

[M+Na]+

468.15298

210.4

[M-H]-

444.15648

217.8

[M+NH4]+

463.19758

215.0

[M+K]+

484.12692

207.7

[M+H-H2O]+

428.16102

195.7

[M+HCOO]-

490.16196

232.3

[M+CH3COO]-

504.17761

238.9

[M+Na-2H]-

466.13843

208.6

[M]+

445.16321

210.2

[M]-

445.16431

210.2

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

881664-30-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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