CID 44429440

Chembl231871

Structural Information

Molecular Formula
C15H14N2S
SMILES
CC1=CC2=C(C=C1)N=C(N2)CSC3=CC=CC=C3
InChI
InChI=1S/C15H14N2S/c1-11-7-8-13-14(9-11)17-15(16-13)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)
InChIKey
NJCGTKLEAYCQDC-UHFFFAOYSA-N
Compound name
6-methyl-2-(phenylsulfanylmethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

254.08777 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09505 155.2
[M+Na]+ 277.07699 166.4
[M-H]- 253.08049 159.9
[M+NH4]+ 272.12159 173.0
[M+K]+ 293.05093 159.5
[M+H-H2O]+ 237.08503 148.0
[M+HCOO]- 299.08597 172.6
[M+CH3COO]- 313.10162 167.8
[M+Na-2H]- 275.06244 159.2
[M]+ 254.08722 158.3
[M]- 254.08832 158.3
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.