CID 416770

51290-77-8

Structural Information

Molecular Formula
C14H12N2S
SMILES
C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C14H12N2S/c1-2-6-11(7-3-1)10-17-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
InChIKey
IJINDUSMSVDESS-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

49
Patents

240.07211 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07939 150.3
[M+Na]+ 263.06133 161.1
[M-H]- 239.06483 154.8
[M+NH4]+ 258.10593 168.3
[M+K]+ 279.03527 154.5
[M+H-H2O]+ 223.06937 143.1
[M+HCOO]- 285.07031 168.0
[M+CH3COO]- 299.08596 163.0
[M+Na-2H]- 261.04678 155.6
[M]+ 240.07156 152.6
[M]- 240.07266 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.