CID 107

Hydrocinnamic acid

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

C1=CC=C(C=C1)CCC(=O)O

InChI

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

InChIKey

XMIIGOLPHOKFCH-UHFFFAOYSA-N

Compound name

3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 306
References: 91346
Patents: 150.06808 Da
Monoisotopic Mass: 1.8
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	130.0
[M+Na]+	173.05730	137.0
[M-H]-	149.06080	132.2
[M+NH4]+	168.10190	150.4
[M+K]+	189.03124	135.1
[M+H-H2O]+	133.06534	124.6
[M+HCOO]-	195.06628	152.8
[M+CH3COO]-	209.08193	172.6
[M+Na-2H]-	171.04275	136.5
[M]+	150.06753	129.6
[M]-	150.06863	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe