PubChemLite - Pibenzimol (C25H24N6O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)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/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)

InChIKey

INAAIJLSXJJHOZ-UHFFFAOYSA-N

Compound name

4-[6-[6-(4-methylpiperazin-1-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]+	425.20845	202.3
[M+Na]+	447.19039	211.5
[M-H]-	423.19389	206.9
[M+NH4]+	442.23499	207.2
[M+K]+	463.16433	200.4
[M+H-H2O]+	407.19843	189.9
[M+HCOO]-	469.19937	212.3
[M+CH3COO]-	483.21502	208.7
[M+Na-2H]-	445.17584	201.3
[M]+	424.20062	199.2
[M]-	424.20172	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.20845

202.3

[M+Na]+

447.19039

211.5

[M-H]-

423.19389

206.9

[M+NH4]+

442.23499

207.2

[M+K]+

463.16433

200.4

[M+H-H2O]+

407.19843

189.9

[M+HCOO]-

469.19937

212.3

[M+CH3COO]-

483.21502

208.7

[M+Na-2H]-

445.17584

201.3

[M]+

424.20062

199.2

[M]-

424.20172

199.2

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

Pibenzimol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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