PubChemLite - 4-[5-(6-(3,4,5,6-tetrahydropyrimidin-2-yl)benzimidazol-2-yl)benzimidazol-2-yl]phenol (C24H20N6O)

Structural Information

Molecular Formula

SMILES

C1CNC(=NC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O

InChI

InChI=1S/C24H20N6O/c31-17-6-2-14(3-7-17)23-27-18-9-5-16(13-21(18)29-23)24-28-19-8-4-15(12-20(19)30-24)22-25-10-1-11-26-22/h2-9,12-13,31H,1,10-11H2,(H,25,26)(H,27,29)(H,28,30)

InChIKey

ZAMOSZJATXCJHX-UHFFFAOYSA-N

Compound name

4-[6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol

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]+	409.17714	194.0
[M+Na]+	431.15908	203.5
[M-H]-	407.16258	197.9
[M+NH4]+	426.20368	198.9
[M+K]+	447.13302	191.8
[M+H-H2O]+	391.16712	182.3
[M+HCOO]-	453.16806	204.5
[M+CH3COO]-	467.18371	200.7
[M+Na-2H]-	429.14453	195.5
[M]+	408.16931	190.2
[M]-	408.17041	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.17714

194.0

[M+Na]+

431.15908

203.5

[M-H]-

407.16258

197.9

[M+NH4]+

426.20368

198.9

[M+K]+

447.13302

191.8

[M+H-H2O]+

391.16712

182.3

[M+HCOO]-

453.16806

204.5

[M+CH3COO]-

467.18371

200.7

[M+Na-2H]-

429.14453

195.5

[M]+

408.16931

190.2

[M]-

408.17041

190.2

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

4-[5-(6-(3,4,5,6-tetrahydropyrimidin-2-yl)benzimidazol-2-yl)benzimidazol-2-yl]phenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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