CID 5373913

3-acetoxycinnamic acid

Structural Information

Molecular Formula

C₁₁H₁₀O₄

SMILES

CC(=O)OC1=CC=CC(=C1)/C=C/C(=O)O

InChI

InChI=1S/C11H10O4/c1-8(12)15-10-4-2-3-9(7-10)5-6-11(13)14/h2-7H,1H3,(H,13,14)/b6-5+

InChIKey

LSZKRNUEKNCZIE-AATRIKPKSA-N

Compound name

(E)-3-(3-acetyloxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 206.0579 Da
Monoisotopic Mass: 1.7
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]+	207.065176	142.2
[M+Na]+	229.047118	149.6
[M-H]-	205.050624	144.7
[M+NH4]+	224.091723	160.4
[M+K]+	245.021058	147.6
[M+H-H2O]+	189.055160	136.5
[M+HCOO]-	251.056101	164.2
[M+CH3COO]-	265.071751	181.8
[M+Na-2H]-	227.032566	145.8
[M]+	206.05735142	143.6
[M]-	206.05844858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe