CID 445858

Ferulic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O)O

InChI

InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

InChIKey

KSEBMYQBYZTDHS-HWKANZROSA-N

Compound name

(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 4352
References: 72408
Patents: 194.0579 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]+	195.06518	138.7
[M+Na]+	217.04712	146.9
[M-H]-	193.05062	140.2
[M+NH4]+	212.09172	157.1
[M+K]+	233.02106	144.4
[M+H-H2O]+	177.05516	133.4
[M+HCOO]-	239.05610	160.3
[M+CH3COO]-	253.07175	178.1
[M+Na-2H]-	215.03257	142.9
[M]+	194.05735	139.7
[M]-	194.05845	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe