CID 40180

2-chlorobenzoic acid 2,3-dihydroxypropyl ester

Structural Information

Molecular Formula

C₁₀H₁₁ClO₄

SMILES

C1=CC=C(C(=C1)C(=O)OCC(CO)O)Cl

InChI

InChI=1S/C10H11ClO4/c11-9-4-2-1-3-8(9)10(14)15-6-7(13)5-12/h1-4,7,12-13H,5-6H2

InChIKey

VRJKNLYNNGCTPS-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 230.03459 Da
Monoisotopic Mass: 1.1
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]+	231.04187	146.1
[M+Na]+	253.02381	157.4
[M+NH4]+	248.06841	152.9
[M+K]+	268.99775	152.8
[M-H]-	229.02731	145.8
[M+Na-2H]-	251.00926	150.7
[M]+	230.03404	147.6
[M]-	230.03514	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe