CID 49016

67032-32-0

Structural Information

Molecular Formula

C₁₂H₁₆O₅

SMILES

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

InChI

InChI=1S/C12H16O5/c1-2-16-12(15)9-3-5-11(6-4-9)17-8-10(14)7-13/h3-6,10,13-14H,2,7-8H2,1H3

InChIKey

RHZUJSCGWUGANM-UHFFFAOYSA-N

Compound name

ethyl 4-(2,3-dihydroxypropoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 240.09978 Da
Monoisotopic Mass: 0.8
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]+	241.10706	153.3
[M+Na]+	263.08900	162.9
[M+NH4]+	258.13360	158.8
[M+K]+	279.06294	159.1
[M-H]-	239.09250	152.3
[M+Na-2H]-	261.07445	156.6
[M]+	240.09923	153.9
[M]-	240.10033	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe