CID 32735

Beta-pinone

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC1(C2CCC(=O)C1C2)C

InChI

InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3

InChIKey

XZFDKWMYCUEKSS-UHFFFAOYSA-N

Compound name

6,6-dimethylbicyclo[3.1.1]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 23
References: 513
Patents: 138.10446 Da
Monoisotopic Mass: 1.6
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]+	139.11174	137.3
[M+Na]+	161.09368	143.9
[M-H]-	137.09718	137.2
[M+NH4]+	156.13828	159.1
[M+K]+	177.06762	144.9
[M+H-H2O]+	121.10172	129.9
[M+HCOO]-	183.10266	151.3
[M+CH3COO]-	197.11831	183.1
[M+Na-2H]-	159.07913	147.3
[M]+	138.10391	148.3
[M]-	138.10501	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe