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

3
Annotation Hits: 3
References: 524
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	150.4
[M+Na]+	263.08900	158.6
[M-H]-	239.09250	153.2
[M+NH4]+	258.13360	167.8
[M+K]+	279.06294	157.8
[M+H-H2O]+	223.09704	144.4
[M+HCOO]-	285.09798	172.8
[M+CH3COO]-	299.11363	191.6
[M+Na-2H]-	261.07445	153.4
[M]+	240.09923	156.7
[M]-	240.10033	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe