CID 5357280

23359-08-2

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

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

InChI

InChI=1S/C10H8O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-7H,(H,12,13)/b6-5+

InChIKey

LBOUHDMYVURTMA-AATRIKPKSA-N

Compound name

(E)-3-(4-formylphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 782
Patents: 176.04735 Da
Monoisotopic Mass: 1.3
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]+	177.05463	134.3
[M+Na]+	199.03657	142.4
[M-H]-	175.04007	136.9
[M+NH4]+	194.08117	153.8
[M+K]+	215.01051	139.6
[M+H-H2O]+	159.04461	128.9
[M+HCOO]-	221.04555	157.4
[M+CH3COO]-	235.06120	176.4
[M+Na-2H]-	197.02202	139.7
[M]+	176.04680	134.6
[M]-	176.04790	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe