PubChemLite - Chembl1093875 (C27H26F3N5O)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C(F)(F)F)N=C1C3=CC=C(C=C3)NC(=O)CN4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C27H26F3N5O/c1-33-24-12-9-20(27(28,29)30)17-23(24)32-26(33)19-7-10-21(11-8-19)31-25(36)18-34-13-15-35(16-14-34)22-5-3-2-4-6-22/h2-12,17H,13-16,18H2,1H3,(H,31,36)

InChIKey

CTMSSCNAWRKZJY-UHFFFAOYSA-N

Compound name

N-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]-2-(4-phenylpiperazin-1-yl)acetamide

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]+	494.21623	220.5
[M+Na]+	516.19817	226.9
[M-H]-	492.20167	224.7
[M+NH4]+	511.24277	223.6
[M+K]+	532.17211	217.3
[M+H-H2O]+	476.20621	204.3
[M+HCOO]-	538.20715	230.2
[M+CH3COO]-	552.22280	225.4
[M+Na-2H]-	514.18362	219.3
[M]+	493.20840	215.0
[M]-	493.20950	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.21623

220.5

[M+Na]+

516.19817

226.9

[M-H]-

492.20167

224.7

[M+NH4]+

511.24277

223.6

[M+K]+

532.17211

217.3

[M+H-H2O]+

476.20621

204.3

[M+HCOO]-

538.20715

230.2

[M+CH3COO]-

552.22280

225.4

[M+Na-2H]-

514.18362

219.3

[M]+

493.20840

215.0

[M]-

493.20950

215.0

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

Chembl1093875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe