CID 493277

4-{[(6-methyl-1h-benzimidazol-2-yl)sulfanyl]methyl}benzonitrile

Structural Information

Molecular Formula
C16H13N3S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=CC=C(C=C3)C#N
InChI
InChI=1S/C16H13N3S/c1-11-2-7-14-15(8-11)19-16(18-14)20-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3,(H,18,19)
InChIKey
ZOKHEZGPFNFYBN-UHFFFAOYSA-N
Compound name
4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.083 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09028 169.4
[M+Na]+ 302.07222 182.7
[M-H]- 278.07572 172.6
[M+NH4]+ 297.11682 184.2
[M+K]+ 318.04616 174.0
[M+H-H2O]+ 262.08026 155.1
[M+HCOO]- 324.08120 182.6
[M+CH3COO]- 338.09685 179.5
[M+Na-2H]- 300.05767 171.2
[M]+ 279.08245 167.2
[M]- 279.08355 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.