CID 3018232

71675-87-1

Structural Information

Molecular Formula

C₁₀H₁₃NO₅S

SMILES

CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)OC)N

InChI

InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)

InChIKey

OJVNCXHGGYYOPH-UHFFFAOYSA-N

Compound name

4-amino-5-ethylsulfonyl-2-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 259.05145 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]+	260.05873	155.8
[M+Na]+	282.04067	164.7
[M+NH4]+	277.08527	160.9
[M+K]+	298.01461	160.4
[M-H]-	258.04417	154.7
[M+Na-2H]-	280.02612	158.3
[M]+	259.05090	156.8
[M]-	259.05200	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe