CID 77278

3694-83-5

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

CCC1=C(C=C(C=C1)S(=O)(=O)O)N

InChI

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

InChIKey

CORQIZCSHKRWRQ-UHFFFAOYSA-N

Compound name

3-amino-4-ethylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 201.04596 Da
Monoisotopic Mass: 0.8
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	139.7
[M+Na]+	224.03518	148.7
[M-H]-	200.03868	142.3
[M+NH4]+	219.07978	158.5
[M+K]+	240.00912	145.2
[M+H-H2O]+	184.04322	134.4
[M+HCOO]-	246.04416	157.5
[M+CH3COO]-	260.05981	181.0
[M+Na-2H]-	222.02063	143.4
[M]+	201.04541	140.8
[M]-	201.04651	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe