CID 82076377

3-(3-chlorophenyl)propanethioamide

Structural Information

Molecular Formula
C9H10ClNS
SMILES
C1=CC(=CC(=C1)Cl)CCC(=S)N
InChI
InChI=1S/C9H10ClNS/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H2,11,12)
InChIKey
WUJDSYBDUFAISA-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)propanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.02225 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.02953 139.5
[M+Na]+ 222.01147 147.8
[M-H]- 198.01497 142.9
[M+NH4]+ 217.05607 159.8
[M+K]+ 237.98541 142.4
[M+H-H2O]+ 182.01951 134.8
[M+HCOO]- 244.02045 153.6
[M+CH3COO]- 258.03610 184.2
[M+Na-2H]- 219.99692 141.3
[M]+ 199.02170 140.7
[M]- 199.02280 140.7
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.