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

literature stripe

Patent stripe

patents stripe