CID 2125326

2-[4-(ethoxycarbonyl)benzenesulfonamido]acetic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₆S

SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)NCC(=O)O

InChI

InChI=1S/C11H13NO6S/c1-2-18-11(15)8-3-5-9(6-4-8)19(16,17)12-7-10(13)14/h3-6,12H,2,7H2,1H3,(H,13,14)

InChIKey

NNTMPSCSCNKXCX-UHFFFAOYSA-N

Compound name

2-[(4-ethoxycarbonylphenyl)sulfonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.04636 Da
Monoisotopic Mass: 0.7
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]+	288.053636	159.8
[M+Na]+	310.035578	165.9
[M-H]-	286.039084	162.0
[M+NH4]+	305.080183	174.4
[M+K]+	326.009518	163.7
[M+H-H2O]+	270.043620	153.3
[M+HCOO]-	332.044561	176.2
[M+CH3COO]-	346.060211	195.4
[M+Na-2H]-	308.021026	162.4
[M]+	287.04581142	164.2
[M]-	287.04690858	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.