CID 5280535

P-coumaryl alcohol

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

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

InChI

InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+

InChIKey

PTNLHDGQWUGONS-OWOJBTEDSA-N

Compound name

4-[(E)-3-hydroxyprop-1-enyl]phenol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1234
References: 3108
Patents: 150.06808 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]+	151.07536	129.9
[M+Na]+	173.05730	137.8
[M-H]-	149.06080	131.1
[M+NH4]+	168.10190	150.1
[M+K]+	189.03124	134.5
[M+H-H2O]+	133.06534	125.0
[M+HCOO]-	195.06628	152.2
[M+CH3COO]-	209.08193	169.6
[M+Na-2H]-	171.04275	136.5
[M]+	150.06753	128.6
[M]-	150.06863	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe