CID 5282096

Caffeyl alcohol

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

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

InChI

InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+

InChIKey

ZCKDCRKBURQZPT-OWOJBTEDSA-N

Compound name

4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 134
Patents: 166.06299 Da
Monoisotopic Mass: 1.1
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]+	167.07027	133.3
[M+Na]+	189.05221	141.5
[M-H]-	165.05571	133.4
[M+NH4]+	184.09681	152.2
[M+K]+	205.02615	137.9
[M+H-H2O]+	149.06025	128.5
[M+HCOO]-	211.06119	154.2
[M+CH3COO]-	225.07684	170.4
[M+Na-2H]-	187.03766	138.6
[M]+	166.06244	131.9
[M]-	166.06354	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe