CID 4083565

688789-94-8

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

CC(C(=O)O)NS(=O)(=O)CC1=CC=CC=C1

InChI

InChI=1S/C10H13NO4S/c1-8(10(12)13)11-16(14,15)7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)

InChIKey

CZIBABWRWDOXIT-UHFFFAOYSA-N

Compound name

2-(benzylsulfonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 243.05653 Da
Monoisotopic Mass: 0.8
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	151.2
[M+Na]+	266.04575	157.0
[M-H]-	242.04925	153.2
[M+NH4]+	261.09035	167.5
[M+K]+	282.01969	154.4
[M+H-H2O]+	226.05379	145.0
[M+HCOO]-	288.05473	167.3
[M+CH3COO]-	302.07038	188.2
[M+Na-2H]-	264.03120	154.3
[M]+	243.05598	152.7
[M]-	243.05708	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe