PubChemLite - Dimethyl 2-[[1-[[(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]terephthalate (C21H19N5O7)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=C(C=CC(=C3)C(=O)OC)C(=O)OC

InChI

InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-12-5-7-14-16(9-12)24-21(31)23-14)26-25-15-8-11(19(29)32-2)4-6-13(15)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)

InChIKey

KEZJTZQNDCLRDB-UHFFFAOYSA-N

Compound name

dimethyl 2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]benzene-1,4-dicarboxylate

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]+	454.13573	200.1
[M+Na]+	476.11767	205.1
[M-H]-	452.12117	206.3
[M+NH4]+	471.16227	207.2
[M+K]+	492.09161	204.0
[M+H-H2O]+	436.12571	190.3
[M+HCOO]-	498.12665	221.7
[M+CH3COO]-	512.14230	238.9
[M+Na-2H]-	474.10312	200.8
[M]+	453.12790	205.3
[M]-	453.12900	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.13573

200.1

[M+Na]+

476.11767

205.1

[M-H]-

452.12117

206.3

[M+NH4]+

471.16227

207.2

[M+K]+

492.09161

204.0

[M+H-H2O]+

436.12571

190.3

[M+HCOO]-

498.12665

221.7

[M+CH3COO]-

512.14230

238.9

[M+Na-2H]-

474.10312

200.8

[M]+

453.12790

205.3

[M]-

453.12900

205.3

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

Dimethyl 2-[[1-[[(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]terephthalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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