CID 11038

3-pinanone

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CC1C2CC(C2(C)C)CC1=O

InChI

InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3

InChIKey

MQPHVIPKLRXGDJ-UHFFFAOYSA-N

Compound name

2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 7
References: 299
Patents: 152.12012 Da
Monoisotopic Mass: 2.3
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]+	153.12740	142.3
[M+Na]+	175.10934	149.3
[M-H]-	151.11284	142.3
[M+NH4]+	170.15394	163.8
[M+K]+	191.08328	150.1
[M+H-H2O]+	135.11738	135.0
[M+HCOO]-	197.11832	155.9
[M+CH3COO]-	211.13397	187.1
[M+Na-2H]-	173.09479	151.1
[M]+	152.11957	153.9
[M]-	152.12067	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe