CID 235033

S-(4-chlorophenyl) n-methylthiocarbamate

Structural Information

Molecular Formula
C8H8ClNOS
SMILES
CNC(=O)SC1=CC=C(C=C1)Cl
InChI
InChI=1S/C8H8ClNOS/c1-10-8(11)12-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)
InChIKey
WJACIPICDGLBKG-UHFFFAOYSA-N
Compound name
S-(4-chlorophenyl) N-methylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

201.00151 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.008786 138.3
[M+Na]+ 223.990728 147.1
[M-H]- 199.994234 142.5
[M+NH4]+ 219.035333 158.9
[M+K]+ 239.964668 142.8
[M+H-H2O]+ 183.998770 133.6
[M+HCOO]- 245.999711 153.7
[M+CH3COO]- 260.015361 182.5
[M+Na-2H]- 221.976176 141.8
[M]+ 201.00096142 141.4
[M]- 201.00205858 141.4
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