CID 506093

Chembl130748

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₅S

SMILES

CS(=O)(=O)NC1=C(C=C(C=C1)C(=O)O)C(CN)O

InChI

InChI=1S/C10H14N2O5S/c1-18(16,17)12-8-3-2-6(10(14)15)4-7(8)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3,(H,14,15)

InChIKey

LOXCJQTVAQKLTJ-UHFFFAOYSA-N

Compound name

3-(2-amino-1-hydroxyethyl)-4-(methanesulfonamido)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 274.06235 Da
Monoisotopic Mass: -3.1
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]+	275.06963	157.1
[M+Na]+	297.05157	162.7
[M-H]-	273.05507	157.5
[M+NH4]+	292.09617	171.0
[M+K]+	313.02551	159.7
[M+H-H2O]+	257.05961	150.7
[M+HCOO]-	319.06055	172.0
[M+CH3COO]-	333.07620	195.6
[M+Na-2H]-	295.03702	158.2
[M]+	274.06180	157.0
[M]-	274.06290	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe