CID 2808718

3-cyanobenzene-1-sulfonamide

Structural Information

Molecular Formula

C₇H₆N₂O₂S

SMILES

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

InChI

InChI=1S/C7H6N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,(H2,9,10,11)

InChIKey

LTOFQPCBIZPXFH-UHFFFAOYSA-N

Compound name

3-cyanobenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 418
Patents: 182.015 Da
Monoisotopic Mass: 0.3
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]+	183.022276	145.2
[M+Na]+	205.004218	156.2
[M-H]-	181.007724	149.2
[M+NH4]+	200.048823	163.2
[M+K]+	220.978158	153.4
[M+H-H2O]+	165.012260	133.3
[M+HCOO]-	227.013201	161.1
[M+CH3COO]-	241.028851	190.9
[M+Na-2H]-	202.989666	149.3
[M]+	182.01445142	140.8
[M]-	182.01554858	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe