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

4
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	130.4
[M+Na]+	175.10934	137.2
[M+NH4]+	170.15394	138.8
[M+K]+	191.08328	130.6
[M-H]-	151.11284	127.0
[M+Na-2H]-	173.09479	128.8
[M]+	152.11957	129.4
[M]-	152.12067	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe