PubChemLite - 769148-20-1 (C25H22ClN3O6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=CC=C(C=C2)OC)OC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C25H22ClN3O6/c1-3-34-22-14-16(4-13-21(22)35-25(32)17-5-7-18(26)8-6-17)15-27-29-24(31)23(30)28-19-9-11-20(33-2)12-10-19/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)/b27-15+

InChIKey

XSCSPYDRTMFOMO-JFLMPSFJSA-N

Compound name

[2-ethoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

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]+	496.12700	216.5
[M+Na]+	518.10894	221.0
[M-H]-	494.11244	227.2
[M+NH4]+	513.15354	223.3
[M+K]+	534.08288	217.8
[M+H-H2O]+	478.11698	205.7
[M+HCOO]-	540.11792	237.2
[M+CH3COO]-	554.13357	245.8
[M+Na-2H]-	516.09439	216.8
[M]+	495.11917	224.0
[M]-	495.12027	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.12700

216.5

[M+Na]+

518.10894

221.0

[M-H]-

494.11244

227.2

[M+NH4]+

513.15354

223.3

[M+K]+

534.08288

217.8

[M+H-H2O]+

478.11698

205.7

[M+HCOO]-

540.11792

237.2

[M+CH3COO]-

554.13357

245.8

[M+Na-2H]-

516.09439

216.8

[M]+

495.11917

224.0

[M]-

495.12027

224.0

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

769148-20-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe