CID 362747

4816-81-3

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

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

InChI

InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)

InChIKey

LQXKHFZRJYXXFA-UHFFFAOYSA-N

Compound name

2-[(4-methylphenyl)sulfonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 307
Patents: 243.05653 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]+	244.06381	150.5
[M+Na]+	266.04575	157.1
[M-H]-	242.04925	152.9
[M+NH4]+	261.09035	167.1
[M+K]+	282.01969	154.6
[M+H-H2O]+	226.05379	144.6
[M+HCOO]-	288.05473	166.6
[M+CH3COO]-	302.07038	189.5
[M+Na-2H]-	264.03120	153.0
[M]+	243.05598	152.4
[M]-	243.05708	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe