CID 10036177

3-isothiocyanatobenzenesulfonamide

Structural Information

Molecular Formula
C7H6N2O2S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N)N=C=S
InChI
InChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-2-6(4-7)9-5-12/h1-4H,(H2,8,10,11)
InChIKey
JJIXUSXIWOGNOW-UHFFFAOYSA-N
Compound name
3-isothiocyanatobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

213.98708 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99436 142.2
[M+Na]+ 236.97630 151.2
[M-H]- 212.97980 146.7
[M+NH4]+ 232.02090 161.0
[M+K]+ 252.95024 145.8
[M+H-H2O]+ 196.98434 135.7
[M+HCOO]- 258.98528 158.2
[M+CH3COO]- 273.00093 187.0
[M+Na-2H]- 234.96175 146.0
[M]+ 213.98653 143.0
[M]- 213.98763 143.0
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