CID 89439

21133-98-2

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

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

InChI

InChI=1S/C12H15ClO3/c1-3-16-11(14)8-12(2,15)9-4-6-10(13)7-5-9/h4-7,15H,3,8H2,1-2H3

InChIKey

AKTWBLNPMXANJD-UHFFFAOYSA-N

Compound name

ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 242.07097 Da
Monoisotopic Mass: 2.1
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]+	243.07825	151.7
[M+Na]+	265.06019	159.6
[M-H]-	241.06369	154.1
[M+NH4]+	260.10479	169.7
[M+K]+	281.03413	156.0
[M+H-H2O]+	225.06823	147.2
[M+HCOO]-	287.06917	167.6
[M+CH3COO]-	301.08482	188.4
[M+Na-2H]-	263.04564	156.3
[M]+	242.07042	155.7
[M]-	242.07152	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe