CID 3061779

Brn 5594791

Structural Information

Molecular Formula
C15H12ClN3OS
SMILES
C1=CC=C(C=C1)N2C3=C(C=CC(=C3)Cl)N(C2=O)CC(=S)N
InChI
InChI=1S/C15H12ClN3OS/c16-10-6-7-12-13(8-10)19(11-4-2-1-3-5-11)15(20)18(12)9-14(17)21/h1-8H,9H2,(H2,17,21)
InChIKey
YRQGILPKHMAUGY-UHFFFAOYSA-N
Compound name
2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.03897 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04625 170.0
[M+Na]+ 340.02819 182.7
[M-H]- 316.03169 176.0
[M+NH4]+ 335.07279 186.2
[M+K]+ 356.00213 174.8
[M+H-H2O]+ 300.03623 163.0
[M+HCOO]- 362.03717 183.7
[M+CH3COO]- 376.05282 182.1
[M+Na-2H]- 338.01364 171.1
[M]+ 317.03842 175.3
[M]- 317.03952 175.3
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.