CID 2799331

705-69-1

Structural Information

Molecular Formula
C8H8ClNS2
SMILES
CSC(=S)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C8H8ClNS2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)
InChIKey
KKVFZIARMREJRL-UHFFFAOYSA-N
Compound name
methyl N-(4-chlorophenyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

216.97867 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.98595 139.5
[M+Na]+ 239.96789 148.2
[M-H]- 215.97139 143.4
[M+NH4]+ 235.01249 159.5
[M+K]+ 255.94183 142.0
[M+H-H2O]+ 199.97593 135.0
[M+HCOO]- 261.97687 148.7
[M+CH3COO]- 275.99252 185.4
[M+Na-2H]- 237.95334 140.8
[M]+ 216.97812 141.8
[M]- 216.97922 141.8
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