PubChemLite - 1-propanone, 1-(4-chlorophenyl)-3-(2-((4-(3-phenyl-2-propenyl)-1-piperazinyl)methyl)-1h-benzimidazol-1-yl)-, (z)-2-butenedioate (1:2) (C30H31ClN4O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C/C=C\C2=CC=CC=C2)CC3=NC4=CC=CC=C4N3CCC(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H31ClN4O/c31-26-14-12-25(13-15-26)29(36)16-18-35-28-11-5-4-10-27(28)32-30(35)23-34-21-19-33(20-22-34)17-6-9-24-7-2-1-3-8-24/h1-15H,16-23H2/b9-6-

InChIKey

HBHDWQGSVARZJB-TWGQIWQCSA-N

Compound name

1-(4-chlorophenyl)-3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-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]+	499.22591	225.7
[M+Na]+	521.20785	230.9
[M-H]-	497.21135	232.0
[M+NH4]+	516.25245	229.2
[M+K]+	537.18179	220.0
[M+H-H2O]+	481.21589	210.5
[M+HCOO]-	543.21683	233.5
[M+CH3COO]-	557.23248	230.6
[M+Na-2H]-	519.19330	222.7
[M]+	498.21808	225.9
[M]-	498.21918	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.22591

225.7

[M+Na]+

521.20785

230.9

[M-H]-

497.21135

232.0

[M+NH4]+

516.25245

229.2

[M+K]+

537.18179

220.0

[M+H-H2O]+

481.21589

210.5

[M+HCOO]-

543.21683

233.5

[M+CH3COO]-

557.23248

230.6

[M+Na-2H]-

519.19330

222.7

[M]+

498.21808

225.9

[M]-

498.21918

225.9

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

1-propanone, 1-(4-chlorophenyl)-3-(2-((4-(3-phenyl-2-propenyl)-1-piperazinyl)methyl)-1h-benzimidazol-1-yl)-, (z)-2-butenedioate (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe