CID 87189

17614-69-6

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

2
Annotation Hits: 47
References: 362
Patents: 214.97108 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	215.97836	144.4
[M+Na]+	237.96030	154.7
[M+NH4]+	233.00490	151.8
[M+K]+	253.93424	146.1
[M-H]-	213.96380	145.3
[M+Na-2H]-	235.94575	149.1
[M]+	214.97053	146.9
[M]-	214.97163	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe