CID 521359

4-isothiocyanatobenzenesulfonamide

Structural Information

Molecular Formula
C7H6N2O2S2
SMILES
C1=CC(=CC=C1N=C=S)S(=O)(=O)N
InChI
InChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11)
InChIKey
IMDUFDNFSJWYQT-UHFFFAOYSA-N
Compound name
4-isothiocyanatobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

149
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 144.4
[M+Na]+ 236.97630 154.0
[M+NH4]+ 232.02090 151.9
[M+K]+ 252.95024 145.3
[M-H]- 212.97980 146.2
[M+Na-2H]- 234.96175 149.4
[M]+ 213.98653 147.0
[M]- 213.98763 147.0
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