CID 138286

2,2-dimethylcyclopentanone

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC1(CCCC1=O)C

InChI

InChI=1S/C7H12O/c1-7(2)5-3-4-6(7)8/h3-5H2,1-2H3

InChIKey

FTGZMZBYOHMEPS-UHFFFAOYSA-N

Compound name

2,2-dimethylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2192
Patents: 112.08881 Da
Monoisotopic Mass: 1.3
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]+	113.096086	121.2
[M+Na]+	135.078028	129.4
[M-H]-	111.081534	125.1
[M+NH4]+	130.122633	147.9
[M+K]+	151.051968	128.8
[M+H-H2O]+	95.086070	117.6
[M+HCOO]-	157.087011	144.6
[M+CH3COO]-	171.102661	168.0
[M+Na-2H]-	133.063476	126.8
[M]+	112.08826142	119.5
[M]-	112.08935858	119.5

Literature stripe

literature stripe

Patent stripe

patents stripe