PubChemLite - N-benzyl-2-(4-oxo-2-phenyl-chromen-6-yl)-3h-benzimidazole-5-carboxamidine (C30H22N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN=C(C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)OC(=CC5=O)C6=CC=CC=C6)N

InChI

InChI=1S/C30H22N4O2/c31-29(32-18-19-7-3-1-4-8-19)21-11-13-24-25(16-21)34-30(33-24)22-12-14-27-23(15-22)26(35)17-28(36-27)20-9-5-2-6-10-20/h1-17H,18H2,(H2,31,32)(H,33,34)

InChIKey

PIZLBIGWUPJDNT-UHFFFAOYSA-N

Compound name

N'-benzyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide

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]+	471.18158	213.9
[M+Na]+	493.16352	221.9
[M-H]-	469.16702	226.3
[M+NH4]+	488.20812	219.5
[M+K]+	509.13746	213.8
[M+H-H2O]+	453.17156	201.0
[M+HCOO]-	515.17250	233.4
[M+CH3COO]-	529.18815	221.9
[M+Na-2H]-	491.14897	217.8
[M]+	470.17375	214.3
[M]-	470.17485	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.18158

213.9

[M+Na]+

493.16352

221.9

[M-H]-

469.16702

226.3

[M+NH4]+

488.20812

219.5

[M+K]+

509.13746

213.8

[M+H-H2O]+

453.17156

201.0

[M+HCOO]-

515.17250

233.4

[M+CH3COO]-

529.18815

221.9

[M+Na-2H]-

491.14897

217.8

[M]+

470.17375

214.3

[M]-

470.17485

214.3

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

N-benzyl-2-(4-oxo-2-phenyl-chromen-6-yl)-3h-benzimidazole-5-carboxamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe