CID 1256

Perillic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC(=C)C1CCC(=CC1)C(=O)O

InChI

InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)

InChIKey

CDSMSBUVCWHORP-UHFFFAOYSA-N

Compound name

4-prop-1-en-2-ylcyclohexene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 91
References: 1005
Patents: 166.09938 Da
Monoisotopic Mass: 2.7
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]+	167.10666	136.0
[M+Na]+	189.08860	141.5
[M-H]-	165.09210	137.9
[M+NH4]+	184.13320	155.8
[M+K]+	205.06254	139.7
[M+H-H2O]+	149.09664	131.0
[M+HCOO]-	211.09758	154.7
[M+CH3COO]-	225.11323	177.6
[M+Na-2H]-	187.07405	138.1
[M]+	166.09883	132.1
[M]-	166.09993	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe