CID 83816191

Methyl 2,2-dimethyl-4-oxocyclopentane-1-carboxylate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC1(CC(=O)CC1C(=O)OC)C

InChI

InChI=1S/C9H14O3/c1-9(2)5-6(10)4-7(9)8(11)12-3/h7H,4-5H2,1-3H3

InChIKey

SHNAJBNHXDQKGR-UHFFFAOYSA-N

Compound name

methyl 2,2-dimethyl-4-oxocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.0943 Da
Monoisotopic Mass: 0.7
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]+	171.101576	134.0
[M+Na]+	193.083518	142.4
[M-H]-	169.087024	138.0
[M+NH4]+	188.128123	158.6
[M+K]+	209.057458	142.0
[M+H-H2O]+	153.091560	130.5
[M+HCOO]-	215.092501	156.5
[M+CH3COO]-	229.108151	178.5
[M+Na-2H]-	191.068966	137.0
[M]+	170.09375142	135.1
[M]-	170.09484858	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.