CID 3067708

Brn 5078860

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₅S

SMILES

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

InChI

InChI=1S/C10H12N2O5S/c1-7(13)12(6-10(14)15)18(16,17)9-4-2-8(11)3-5-9/h2-5H,6,11H2,1H3,(H,14,15)

InChIKey

OLQGJVSRMLNYQG-UHFFFAOYSA-N

Compound name

2-[acetyl-(4-aminophenyl)sulfonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.0467 Da
Monoisotopic Mass: -0.2
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]+	273.053976	156.4
[M+Na]+	295.035918	162.3
[M-H]-	271.039424	159.6
[M+NH4]+	290.080523	171.6
[M+K]+	311.009858	160.8
[M+H-H2O]+	255.043960	149.7
[M+HCOO]-	317.044901	173.6
[M+CH3COO]-	331.060551	198.2
[M+Na-2H]-	293.021366	158.1
[M]+	272.04615142	158.4
[M]-	272.04724858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.