CID 3003715

4-[(6-methyl-1h-benzimidazol-2-yl)sulfanylmethyl]benzenecarbothioamide

Structural Information

Molecular Formula
C16H15N3S2
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=CC=C(C=C3)C(=S)N
InChI
InChI=1S/C16H15N3S2/c1-10-2-7-13-14(8-10)19-16(18-13)21-9-11-3-5-12(6-4-11)15(17)20/h2-8H,9H2,1H3,(H2,17,20)(H,18,19)
InChIKey
PWTCUMWBJQJWMN-UHFFFAOYSA-N
Compound name
4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.07074 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07802 167.1
[M+Na]+ 336.05996 178.0
[M-H]- 312.06346 171.0
[M+NH4]+ 331.10456 182.3
[M+K]+ 352.03390 169.2
[M+H-H2O]+ 296.06800 160.7
[M+HCOO]- 358.06894 178.1
[M+CH3COO]- 372.08459 177.9
[M+Na-2H]- 334.04541 167.4
[M]+ 313.07019 169.1
[M]- 313.07129 169.1
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.