CID 7899

3-chloropropionic acid

Structural Information

Molecular Formula

SMILES

C(CCl)C(=O)O

InChI

InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

InChIKey

QEYMMOKECZBKAC-UHFFFAOYSA-N

Compound name

3-chloropropanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 25
References: 9771
Patents: 107.99781 Da
Monoisotopic Mass: 0.4
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]+	109.00509	115.3
[M+Na]+	130.98703	124.2
[M-H]-	106.99053	114.7
[M+NH4]+	126.03163	138.4
[M+K]+	146.96097	122.4
[M+H-H2O]+	90.995070	112.7
[M+HCOO]-	152.99601	133.8
[M+CH3COO]-	167.01166	163.2
[M+Na-2H]-	128.97248	121.9
[M]+	107.99726	116.8
[M]-	107.99836	116.8

Literature stripe

literature stripe

Patent stripe

patents stripe