CID 17525403

197785-38-9

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₃

SMILES

CC(=O)NC(CC(=O)O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H12ClNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)

InChIKey

MHJFYCQGHIHUSB-UHFFFAOYSA-N

Compound name

3-acetamido-3-(4-chlorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 241.05057 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]+	242.05785	151.0
[M+Na]+	264.03979	161.5
[M+NH4]+	259.08439	157.6
[M+K]+	280.01373	156.9
[M-H]-	240.04329	151.4
[M+Na-2H]-	262.02524	155.5
[M]+	241.05002	152.5
[M]-	241.05112	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe