CID 70550036

83194-75-6

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CC1CC(=O)CC(C1C(=O)OC)C

InChI

InChI=1S/C10H16O3/c1-6-4-8(11)5-7(2)9(6)10(12)13-3/h6-7,9H,4-5H2,1-3H3

InChIKey

ZFTBABDQSARKFJ-UHFFFAOYSA-N

Compound name

methyl 2,6-dimethyl-4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 184.10994 Da
Monoisotopic Mass: 1.1
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]+	185.11722	138.2
[M+Na]+	207.09916	145.3
[M-H]-	183.10266	141.8
[M+NH4]+	202.14376	158.6
[M+K]+	223.07310	144.7
[M+H-H2O]+	167.10720	133.3
[M+HCOO]-	229.10814	158.2
[M+CH3COO]-	243.12379	183.5
[M+Na-2H]-	205.08461	139.9
[M]+	184.10939	137.6
[M]-	184.11049	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe