CID 244024

Apopinene

Structural Information

Molecular Formula

C₉H₁₄

SMILES

CC1(C2CC=CC1C2)C

InChI

InChI=1S/C9H14/c1-9(2)7-4-3-5-8(9)6-7/h3-4,7-8H,5-6H2,1-2H3

InChIKey

SUEFRHDDZDWKFN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 242
Patents: 122.10955 Da
Monoisotopic Mass: 2.9
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]+	123.116826	134.5
[M+Na]+	145.098768	141.2
[M-H]-	121.102274	134.6
[M+NH4]+	140.143373	156.9
[M+K]+	161.072708	142.1
[M+H-H2O]+	105.106810	126.9
[M+HCOO]-	167.107751	149.8
[M+CH3COO]-	181.123401	147.1
[M+Na-2H]-	143.084216	146.0
[M]+	122.10900142	145.8
[M]-	122.11009858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe