CID 66608

88-22-2

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

CC1=CC(=C(C(=C1)S(=O)(=O)O)N)C

InChI

InChI=1S/C8H11NO3S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)

InChIKey

CFCXQQUQLZIZPI-UHFFFAOYSA-N

Compound name

2-amino-3,5-dimethylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 300
Patents: 201.04596 Da
Monoisotopic Mass: 1.3
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]+	202.05324	141.9
[M+Na]+	224.03518	152.6
[M+NH4]+	219.07978	148.9
[M+K]+	240.00912	146.8
[M-H]-	200.03868	142.4
[M+Na-2H]-	222.02063	146.1
[M]+	201.04541	143.8
[M]-	201.04651	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe