CID 5314361

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

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CC1(CCC(C(=O)C1)C(=O)OC)C

InChI

InChI=1S/C10H16O3/c1-10(2)5-4-7(8(11)6-10)9(12)13-3/h7H,4-6H2,1-3H3

InChIKey

BHMOBBBEXFZLKW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 483
Patents: 184.10994 Da
Monoisotopic Mass: 1.9
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	138.0
[M+Na]+	207.09916	145.0
[M-H]-	183.10266	141.6
[M+NH4]+	202.14376	160.1
[M+K]+	223.07310	144.8
[M+H-H2O]+	167.10720	133.8
[M+HCOO]-	229.10814	158.0
[M+CH3COO]-	243.12379	181.8
[M+Na-2H]-	205.08461	141.6
[M]+	184.10939	137.4
[M]-	184.11049	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe