CID 4851544

2-(3,4-dimethylbenzenesulfonamido)-3-hydroxybutanoic acid

Structural Information

Molecular Formula

C₁₂H₁₇NO₅S

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)NC(C(C)O)C(=O)O)C

InChI

InChI=1S/C12H17NO5S/c1-7-4-5-10(6-8(7)2)19(17,18)13-11(9(3)14)12(15)16/h4-6,9,11,13-14H,1-3H3,(H,15,16)

InChIKey

OYGCRHLXODFVBW-UHFFFAOYSA-N

Compound name

2-[(3,4-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.08273 Da
Monoisotopic Mass: 1.0
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]+	288.090006	161.3
[M+Na]+	310.071948	166.8
[M-H]-	286.075454	162.2
[M+NH4]+	305.116553	175.4
[M+K]+	326.045888	164.3
[M+H-H2O]+	270.079990	155.4
[M+HCOO]-	332.080931	174.3
[M+CH3COO]-	346.096581	197.6
[M+Na-2H]-	308.057396	161.0
[M]+	287.08218142	163.3
[M]-	287.08327858	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.