CID 12368134

5183-61-9

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CCOC(=O)C1CCCC(C1=O)C

InChI

InChI=1S/C10H16O3/c1-3-13-10(12)8-6-4-5-7(2)9(8)11/h7-8H,3-6H2,1-2H3

InChIKey

NZWHHNHROHFCAJ-UHFFFAOYSA-N

Compound name

ethyl 3-methyl-2-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 184.10994 Da
Monoisotopic Mass: 2.0
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	139.4
[M+Na]+	207.09916	145.5
[M-H]-	183.10266	142.6
[M+NH4]+	202.14376	159.4
[M+K]+	223.07310	144.9
[M+H-H2O]+	167.10720	134.1
[M+HCOO]-	229.10814	159.3
[M+CH3COO]-	243.12379	182.3
[M+Na-2H]-	205.08461	141.7
[M]+	184.10939	138.4
[M]-	184.11049	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe