CID 3003269

4-ethylsulfonylbenzenecarbothioamide

Structural Information

Molecular Formula
C9H11NO2S2
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C9H11NO2S2/c1-2-14(11,12)8-5-3-7(4-6-8)9(10)13/h3-6H,2H2,1H3,(H2,10,13)
InChIKey
COCFHARVIHMSHN-UHFFFAOYSA-N
Compound name
4-ethylsulfonylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.02312 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.03040 147.1
[M+Na]+ 252.01234 155.0
[M-H]- 228.01584 150.0
[M+NH4]+ 247.05694 165.0
[M+K]+ 267.98628 149.8
[M+H-H2O]+ 212.02038 141.1
[M+HCOO]- 274.02132 159.0
[M+CH3COO]- 288.03697 187.9
[M+Na-2H]- 249.99779 148.2
[M]+ 229.02257 147.9
[M]- 229.02367 147.9
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.