CID 637775

Sinapic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O

InChI

InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

InChIKey

PCMORTLOPMLEFB-ONEGZZNKSA-N

Compound name

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 853
References: 24151
Patents: 224.06847 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]+	225.07575	145.3
[M+Na]+	247.05769	153.8
[M-H]-	223.06119	146.9
[M+NH4]+	242.10229	162.6
[M+K]+	263.03163	151.8
[M+H-H2O]+	207.06573	139.8
[M+HCOO]-	269.06667	166.7
[M+CH3COO]-	283.08232	184.6
[M+Na-2H]-	245.04314	148.3
[M]+	224.06792	148.5
[M]-	224.06902	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe