CID 708037

352333-42-7

Structural Information

Molecular Formula
C15H14N2S
SMILES
CC1=CC=C(C=C1)CSC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C15H14N2S/c1-11-6-8-12(9-7-11)10-18-15-16-13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)
InChIKey
DVMKQOOVHYAHEG-UHFFFAOYSA-N
Compound name
2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

254.08777 Da
Monoisotopic Mass

4.0
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

patents stripe