PubChemLite - 2-phenyl-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1h-benzimidazol-2-yl]chromen-4-one (C26H20N4O2)

Structural Information

Molecular Formula

SMILES

C1CNC(=NC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)OC(=CC5=O)C6=CC=CC=C6

InChI

InChI=1S/C26H20N4O2/c31-22-15-24(16-5-2-1-3-6-16)32-23-10-8-17(13-19(22)23)26-29-20-9-7-18(14-21(20)30-26)25-27-11-4-12-28-25/h1-3,5-10,13-15H,4,11-12H2,(H,27,28)(H,29,30)

InChIKey

VVQZWLJLNDAECI-UHFFFAOYSA-N

Compound name

2-phenyl-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-4-one

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]+	421.16591	201.2
[M+Na]+	443.14785	210.1
[M-H]-	419.15135	208.8
[M+NH4]+	438.19245	205.7
[M+K]+	459.12179	200.7
[M+H-H2O]+	403.15589	188.0
[M+HCOO]-	465.15683	213.2
[M+CH3COO]-	479.17248	208.5
[M+Na-2H]-	441.13330	204.4
[M]+	420.15808	198.5
[M]-	420.15918	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.16591

201.2

[M+Na]+

443.14785

210.1

[M-H]-

419.15135

208.8

[M+NH4]+

438.19245

205.7

[M+K]+

459.12179

200.7

[M+H-H2O]+

403.15589

188.0

[M+HCOO]-

465.15683

213.2

[M+CH3COO]-

479.17248

208.5

[M+Na-2H]-

441.13330

204.4

[M]+

420.15808

198.5

[M]-

420.15918

198.5

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

2-phenyl-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1h-benzimidazol-2-yl]chromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe