CID 2734827

2-(4-chlorophenyl)ethanethioamide

Structural Information

Molecular Formula
C8H8ClNS
SMILES
C1=CC(=CC=C1CC(=S)N)Cl
InChI
InChI=1S/C8H8ClNS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey
QHCDYIRWTPEABF-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

185.00659 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.01387 135.0
[M+Na]+ 207.99581 143.7
[M-H]- 183.99931 138.6
[M+NH4]+ 203.04041 155.8
[M+K]+ 223.96975 138.6
[M+H-H2O]+ 168.00385 130.5
[M+HCOO]- 230.00479 149.4
[M+CH3COO]- 244.02044 181.2
[M+Na-2H]- 205.98126 137.3
[M]+ 185.00604 135.8
[M]- 185.00714 135.8
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