CID 86840

Myrtenate

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC1(C2CC=C(C1C2)C(=O)O)C

InChI

InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)

InChIKey

XPHVDOXZJRTIMV-UHFFFAOYSA-N

Compound name

6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 56
Patents: 166.09938 Da
Monoisotopic Mass: 2.2
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	133.4
[M+Na]+	189.08860	139.4
[M+NH4]+	184.13320	140.8
[M+K]+	205.06254	133.9
[M-H]-	165.09210	128.8
[M+Na-2H]-	187.07405	131.4
[M]+	166.09883	131.9
[M]-	166.09993	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe