CID 91131

Trans-2,4,5-trimethoxycinnamic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₅

SMILES

COC1=CC(=C(C=C1C=CC(=O)O)OC)OC

InChI

InChI=1S/C12H14O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)

InChIKey

XCEGAEUDHJEYRY-UHFFFAOYSA-N

Compound name

3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 166
Patents: 238.08412 Da
Monoisotopic Mass: 1.8
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]+	239.091396	149.1
[M+Na]+	261.073338	157.6
[M-H]-	237.076844	151.9
[M+NH4]+	256.117943	166.6
[M+K]+	277.047278	156.3
[M+H-H2O]+	221.081380	143.2
[M+HCOO]-	283.082321	171.7
[M+CH3COO]-	297.097971	190.1
[M+Na-2H]-	259.058786	152.1
[M]+	238.08357142	154.6
[M]-	238.08466858	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe