CID 64860

25173-72-2

Structural Information

Molecular Formula

C₁₂H₁₆O₅

SMILES

COC1=CC(=CC(=C1OC)OC)CCC(=O)O

InChI

InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)

InChIKey

ZCYXGVJUZBKJAI-UHFFFAOYSA-N

Compound name

3-(3,4,5-trimethoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 513
Patents: 240.09978 Da
Monoisotopic Mass: 1.2
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	151.9
[M+Na]+	263.08900	163.1
[M+NH4]+	258.13360	158.0
[M+K]+	279.06294	158.7
[M-H]-	239.09250	151.8
[M+Na-2H]-	261.07445	155.9
[M]+	240.09923	153.2
[M]-	240.10033	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe