CID 84360

14338-01-3

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)O)NC

InChI

InChI=1S/C8H11NO3S/c1-6-3-4-7(13(10,11)12)5-8(6)9-2/h3-5,9H,1-2H3,(H,10,11,12)

InChIKey

JGRPAFZFWIYCMC-UHFFFAOYSA-N

Compound name

4-methyl-3-(methylamino)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 201.04596 Da
Monoisotopic Mass: 1.0
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]+	202.05324	141.6
[M+Na]+	224.03518	152.3
[M+NH4]+	219.07978	148.8
[M+K]+	240.00912	146.1
[M-H]-	200.03868	142.3
[M+Na-2H]-	222.02063	146.6
[M]+	201.04541	143.6
[M]-	201.04651	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe