CID 2769631

98070-39-4

Structural Information

Molecular Formula

SMILES

COC(=O)C(CO)Cl

InChI

InChI=1S/C4H7ClO3/c1-8-4(7)3(5)2-6/h3,6H,2H2,1H3

InChIKey

IPNQALYYANAHGS-UHFFFAOYSA-N

Compound name

methyl 2-chloro-3-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 138.00838 Da
Monoisotopic Mass: 0.1
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]+	139.015656	122.6
[M+Na]+	160.997598	131.0
[M-H]-	137.001104	122.0
[M+NH4]+	156.042203	144.6
[M+K]+	176.971538	129.9
[M+H-H2O]+	121.005640	119.8
[M+HCOO]-	183.006581	140.2
[M+CH3COO]-	197.022231	168.4
[M+Na-2H]-	158.983046	127.5
[M]+	138.00783142	125.4
[M]-	138.00892858	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe