CID 3027302

4-(methylsulfanyl)benzene-1-sulfonamide

Structural Information

Molecular Formula

C₇H₉NO₂S₂

SMILES

CSC1=CC=C(C=C1)S(=O)(=O)N

InChI

InChI=1S/C7H9NO2S2/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)

InChIKey

DKCWFFVGFICMGR-UHFFFAOYSA-N

Compound name

4-methylsulfanylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 203.00748 Da
Monoisotopic Mass: 1.2
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]+	204.01476	139.2
[M+Na]+	225.99670	148.1
[M-H]-	202.00020	142.5
[M+NH4]+	221.04130	158.4
[M+K]+	241.97064	143.4
[M+H-H2O]+	186.00474	133.5
[M+HCOO]-	248.00568	152.7
[M+CH3COO]-	262.02133	182.0
[M+Na-2H]-	223.98215	142.2
[M]+	203.00693	140.6
[M]-	203.00803	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe