CID 372277

Nsc647335

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

COC(=O)C1CC(=O)CCC1C2=CC=CC=C2

InChI

InChI=1S/C14H16O3/c1-17-14(16)13-9-11(15)7-8-12(13)10-5-3-2-4-6-10/h2-6,12-13H,7-9H2,1H3

InChIKey

AXOQDYGCCCXXHG-UHFFFAOYSA-N

Compound name

methyl 5-oxo-2-phenylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 232.10994 Da
Monoisotopic Mass: 1.6
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]+	233.117216	151.0
[M+Na]+	255.099158	156.7
[M-H]-	231.102664	157.2
[M+NH4]+	250.143763	168.6
[M+K]+	271.073098	154.4
[M+H-H2O]+	215.107200	144.0
[M+HCOO]-	277.108141	171.2
[M+CH3COO]-	291.123791	190.0
[M+Na-2H]-	253.084606	153.6
[M]+	232.10939142	148.8
[M]-	232.11048858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe