CID 87189

Sodium 4-isothiocyanatobenzenesulfonate

Structural Information

Molecular Formula
C7H5NO3S2
SMILES
C1=CC(=CC=C1N=C=S)S(=O)(=O)O
InChI
InChI=1S/C7H5NO3S2/c9-13(10,11)7-3-1-6(2-4-7)8-5-12/h1-4H,(H,9,10,11)
InChIKey
LBYBJJOUISDNRJ-UHFFFAOYSA-N
Compound name
4-isothiocyanatobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

394
Patents

214.97108 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.978356 141.7
[M+Na]+ 237.960298 151.0
[M-H]- 213.963804 145.5
[M+NH4]+ 233.004903 160.4
[M+K]+ 253.934238 145.9
[M+H-H2O]+ 197.968340 135.9
[M+HCOO]- 259.969281 156.4
[M+CH3COO]- 273.984931 182.3
[M+Na-2H]- 235.945746 145.8
[M]+ 214.97053142 143.9
[M]- 214.97162858 143.9
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