CID 11833480

4-(1h-benzimidazol-2-ylsulfanylmethyl)benzenecarbothioamide

Structural Information

Molecular Formula
C15H13N3S2
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=CC=C(C=C3)C(=S)N
InChI
InChI=1S/C15H13N3S2/c16-14(19)11-7-5-10(6-8-11)9-20-15-17-12-3-1-2-4-13(12)18-15/h1-8H,9H2,(H2,16,19)(H,17,18)
InChIKey
WJJOHCQMMQXMGW-UHFFFAOYSA-N
Compound name
4-(1H-benzimidazol-2-ylsulfanylmethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.05508 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06236 162.3
[M+Na]+ 322.04430 172.9
[M-H]- 298.04780 166.1
[M+NH4]+ 317.08890 177.8
[M+K]+ 338.01824 164.4
[M+H-H2O]+ 282.05234 155.9
[M+HCOO]- 344.05328 173.8
[M+CH3COO]- 358.06893 173.3
[M+Na-2H]- 320.02975 163.9
[M]+ 299.05453 163.7
[M]- 299.05563 163.7
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.