CID 7756063

475977-84-5

Structural Information

Molecular Formula
C15H11N3S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=CC(=CC=C3)C#N
InChI
InChI=1S/C15H11N3S/c16-9-11-4-3-5-12(8-11)10-19-15-17-13-6-1-2-7-14(13)18-15/h1-8H,10H2,(H,17,18)
InChIKey
LFCVTQLPHPKGFV-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

265.06738 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.07466 165.0
[M+Na]+ 288.05660 178.1
[M-H]- 264.06010 168.1
[M+NH4]+ 283.10120 180.1
[M+K]+ 304.03054 169.5
[M+H-H2O]+ 248.06464 150.7
[M+HCOO]- 310.06558 178.6
[M+CH3COO]- 324.08123 175.3
[M+Na-2H]- 286.04205 168.0
[M]+ 265.06683 162.2
[M]- 265.06793 162.2
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.