PubChemLite - 597547-21-2 (C25H23N3O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)OC)OC

InChI

InChI=1S/C25H23N3O6/c1-16-4-7-18(8-5-16)25(31)34-21-13-6-17(14-22(21)33-3)15-26-28-24(30)23(29)27-19-9-11-20(32-2)12-10-19/h4-15H,1-3H3,(H,27,29)(H,28,30)/b26-15+

InChIKey

CSJJUSQKGPPKRJ-CVKSISIWSA-N

Compound name

[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

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]+	462.16598	210.1
[M+Na]+	484.14792	213.7
[M-H]-	460.15142	220.8
[M+NH4]+	479.19252	217.2
[M+K]+	500.12186	212.0
[M+H-H2O]+	444.15596	198.3
[M+HCOO]-	506.15690	235.1
[M+CH3COO]-	520.17255	242.6
[M+Na-2H]-	482.13337	210.8
[M]+	461.15815	214.7
[M]-	461.15925	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16598

210.1

[M+Na]+

484.14792

213.7

[M-H]-

460.15142

220.8

[M+NH4]+

479.19252

217.2

[M+K]+

500.12186

212.0

[M+H-H2O]+

444.15596

198.3

[M+HCOO]-

506.15690

235.1

[M+CH3COO]-

520.17255

242.6

[M+Na-2H]-

482.13337

210.8

[M]+

461.15815

214.7

[M]-

461.15925

214.7

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

597547-21-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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