CID 169336

31637-96-4

Structural Information

Molecular Formula

C₁₂H₁₅ClO₄

SMILES

CC(C)(C(=O)OCCO)OC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H15ClO4/c1-12(2,11(15)16-8-7-14)17-10-5-3-9(13)4-6-10/h3-6,14H,7-8H2,1-2H3

InChIKey

RFEZILPHQJCCMV-UHFFFAOYSA-N

Compound name

2-hydroxyethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 258.0659 Da
Monoisotopic Mass: 2.3
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]+	259.07318	154.3
[M+Na]+	281.05512	162.1
[M-H]-	257.05862	156.7
[M+NH4]+	276.09972	171.7
[M+K]+	297.02906	159.1
[M+H-H2O]+	241.06316	149.7
[M+HCOO]-	303.06410	170.5
[M+CH3COO]-	317.07975	190.4
[M+Na-2H]-	279.04057	159.1
[M]+	258.06535	159.9
[M]-	258.06645	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe