CID 3003267

4-methanesulfonylbenzene-1-carbothioamide

Structural Information

Molecular Formula
C8H9NO2S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C8H9NO2S2/c1-13(10,11)7-4-2-6(3-5-7)8(9)12/h2-5H,1H3,(H2,9,12)
InChIKey
GLMBGLFCFNSJIM-UHFFFAOYSA-N
Compound name
4-methylsulfonylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

215.00748 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.014756 142.8
[M+Na]+ 237.996698 151.2
[M-H]- 214.000204 146.0
[M+NH4]+ 233.041303 161.3
[M+K]+ 253.970638 146.2
[M+H-H2O]+ 198.004740 137.1
[M+HCOO]- 260.005681 155.1
[M+CH3COO]- 274.021331 184.9
[M+Na-2H]- 235.982146 144.4
[M]+ 215.00693142 143.3
[M]- 215.00802858 143.3
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.