CID 21494023

1773-42-8

Structural Information

Molecular Formula

C₇H₆N₂O₃S

SMILES

C1=CC(=CC=C1N=C=O)S(=O)(=O)N

InChI

InChI=1S/C7H6N2O3S/c8-13(11,12)7-3-1-6(2-4-7)9-5-10/h1-4H,(H2,8,11,12)

InChIKey

IYSAYSBNKDUNKZ-UHFFFAOYSA-N

Compound name

4-isocyanatobenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 198.00992 Da
Monoisotopic Mass: 1.5
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]+	199.017196	137.2
[M+Na]+	220.999138	146.4
[M-H]-	197.002644	142.4
[M+NH4]+	216.043743	156.7
[M+K]+	236.973078	143.5
[M+H-H2O]+	181.007180	131.0
[M+HCOO]-	243.008121	159.7
[M+CH3COO]-	257.023771	184.3
[M+Na-2H]-	218.984586	143.4
[M]+	198.00937142	139.0
[M]-	198.01046858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe