CID 689075

Methyl caffeate

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

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

InChI

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

InChIKey

OCNYGKNIVPVPPX-HWKANZROSA-N

Compound name

methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 65
References: 491
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]+	195.065176	139.0
[M+Na]+	217.047118	147.3
[M-H]-	193.050624	140.5
[M+NH4]+	212.091723	157.4
[M+K]+	233.021058	144.8
[M+H-H2O]+	177.055160	133.7
[M+HCOO]-	239.056101	160.5
[M+CH3COO]-	253.071751	177.5
[M+Na-2H]-	215.032566	143.1
[M]+	194.05735142	139.9
[M]-	194.05844858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe