CID 94266

Sabinyl acetate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(C)C12CC1C(=C)C(C2)OC(=O)C

InChI

InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3

InChIKey

PBWRFXQNNGSAQG-UHFFFAOYSA-N

Compound name

(4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 187
Patents: 194.13068 Da
Monoisotopic Mass: 2.4
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]+	195.137956	144.6
[M+Na]+	217.119898	154.3
[M-H]-	193.123404	150.1
[M+NH4]+	212.164503	164.3
[M+K]+	233.093838	151.6
[M+H-H2O]+	177.127940	141.0
[M+HCOO]-	239.128881	164.0
[M+CH3COO]-	253.144531	189.4
[M+Na-2H]-	215.105346	146.7
[M]+	194.13013142	148.6
[M]-	194.13122858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe