CID 112036

10407-33-7

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

COC(=O)CCC1CCCCC1=O

InChI

InChI=1S/C10H16O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h8H,2-7H2,1H3

InChIKey

NYUXNQYPEPSSAT-UHFFFAOYSA-N

Compound name

methyl 3-(2-oxocyclohexyl)propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 38
Patents: 184.10994 Da
Monoisotopic Mass: 1.2
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	140.4
[M+Na]+	207.09916	145.5
[M-H]-	183.10266	143.2
[M+NH4]+	202.14376	160.1
[M+K]+	223.07310	144.9
[M+H-H2O]+	167.10720	134.8
[M+HCOO]-	229.10814	160.4
[M+CH3COO]-	243.12379	181.1
[M+Na-2H]-	205.08461	143.3
[M]+	184.10939	139.0
[M]-	184.11049	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe