PubChemLite - 139481-69-9 (C25H22N6O3)

Structural Information

Molecular Formula

SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC

InChI

InChI=1S/C25H22N6O3/c1-3-34-25-26-21-10-6-9-20(24(32)33-2)22(21)31(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-29-30-28-23/h4-14H,3,15H2,1-2H3,(H,27,28,29,30)

InChIKey

RBPFEPGTRLLUKI-UHFFFAOYSA-N

Compound name

methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

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]+	455.18260	208.0
[M+Na]+	477.16454	217.0
[M-H]-	453.16804	214.5
[M+NH4]+	472.20914	211.7
[M+K]+	493.13848	209.2
[M+H-H2O]+	437.17258	194.9
[M+HCOO]-	499.17352	223.3
[M+CH3COO]-	513.18917	215.4
[M+Na-2H]-	475.14999	207.3
[M]+	454.17477	212.6
[M]-	454.17587	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.18260

208.0

[M+Na]+

477.16454

217.0

[M-H]-

453.16804

214.5

[M+NH4]+

472.20914

211.7

[M+K]+

493.13848

209.2

[M+H-H2O]+

437.17258

194.9

[M+HCOO]-

499.17352

223.3

[M+CH3COO]-

513.18917

215.4

[M+Na-2H]-

475.14999

207.3

[M]+

454.17477

212.6

[M]-

454.17587

212.6

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

139481-69-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe