CID 118401

33130-04-0

Structural Information

Molecular Formula

C₁₂H₁₆O₅

SMILES

COC1=C(C(=C(C=C1)CCC(=O)O)OC)OC

InChI

InChI=1S/C12H16O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4,6H,5,7H2,1-3H3,(H,13,14)

InChIKey

QOPNYPCVRBRZOP-UHFFFAOYSA-N

Compound name

3-(2,3,4-trimethoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 124
Patents: 240.09978 Da
Monoisotopic Mass: 1.5
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]+	241.107056	150.4
[M+Na]+	263.088998	158.6
[M-H]-	239.092504	153.2
[M+NH4]+	258.133603	167.8
[M+K]+	279.062938	157.8
[M+H-H2O]+	223.097040	144.4
[M+HCOO]-	285.097981	172.8
[M+CH3COO]-	299.113631	191.6
[M+Na-2H]-	261.074446	153.4
[M]+	240.09923142	156.7
[M]-	240.10032858	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe