CID 12568255

37480-41-4

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC1(CCC(=O)CC1)C(=O)OC

InChI

InChI=1S/C9H14O3/c1-9(8(11)12-2)5-3-7(10)4-6-9/h3-6H2,1-2H3

InChIKey

DNTGELMQRSNFPO-UHFFFAOYSA-N

Compound name

methyl 1-methyl-4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 170.0943 Da
Monoisotopic Mass: 0.6
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]+	171.101576	134.9
[M+Na]+	193.083518	141.4
[M-H]-	169.087024	138.3
[M+NH4]+	188.128123	157.3
[M+K]+	209.057458	141.4
[M+H-H2O]+	153.091560	130.5
[M+HCOO]-	215.092501	155.2
[M+CH3COO]-	229.108151	177.6
[M+Na-2H]-	191.068966	139.6
[M]+	170.09375142	133.5
[M]-	170.09484858	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe