PubChemLite - 4'-((1,7'-dimethyl-2'-propyl-1h,3'h-[2,5'-bibenzo[d]imidazol]-3'-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile (C33H29N5)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C=C(C=C2C)C5=NC6=CC=CC=C6N5C

InChI

InChI=1S/C33H29N5/c1-4-9-31-36-32-22(2)18-26(33-35-28-12-7-8-13-29(28)37(33)3)19-30(32)38(31)21-23-14-16-24(17-15-23)27-11-6-5-10-25(27)20-34/h5-8,10-19H,4,9,21H2,1-3H3

InChIKey

XIEVZYAEXURSHX-UHFFFAOYSA-N

Compound name

2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile

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]+	496.24958	230.5
[M+Na]+	518.23152	243.6
[M-H]-	494.23502	236.5
[M+NH4]+	513.27612	235.7
[M+K]+	534.20546	228.5
[M+H-H2O]+	478.23956	210.2
[M+HCOO]-	540.24050	243.9
[M+CH3COO]-	554.25615	236.0
[M+Na-2H]-	516.21697	226.2
[M]+	495.24175	229.9
[M]-	495.24285	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.24958

230.5

[M+Na]+

518.23152

243.6

[M-H]-

494.23502

236.5

[M+NH4]+

513.27612

235.7

[M+K]+

534.20546

228.5

[M+H-H2O]+

478.23956

210.2

[M+HCOO]-

540.24050

243.9

[M+CH3COO]-

554.25615

236.0

[M+Na-2H]-

516.21697

226.2

[M]+

495.24175

229.9

[M]-

495.24285

229.9

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

4'-((1,7'-dimethyl-2'-propyl-1h,3'h-[2,5'-bibenzo[d]imidazol]-3'-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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