CID 120803

Brn 2750333

Structural Information

Molecular Formula

C₁₆H₁₉ClO₃

SMILES

C1CCC(C(=O)C1)(CCC(=O)O)CC2=CC=CC=C2Cl

InChI

InChI=1S/C16H19ClO3/c17-13-6-2-1-5-12(13)11-16(10-8-15(19)20)9-4-3-7-14(16)18/h1-2,5-6H,3-4,7-11H2,(H,19,20)

InChIKey

XEBOVYWLIDTDQE-UHFFFAOYSA-N

Compound name

3-[1-[(2-chlorophenyl)methyl]-2-oxocyclohexyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 294.10226 Da
Monoisotopic Mass: 3.2
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]+	295.109536	166.2
[M+Na]+	317.091478	172.3
[M-H]-	293.094984	170.8
[M+NH4]+	312.136083	183.5
[M+K]+	333.065418	167.1
[M+H-H2O]+	277.099520	160.6
[M+HCOO]-	339.100461	179.7
[M+CH3COO]-	353.116111	197.4
[M+Na-2H]-	315.076926	168.0
[M]+	294.10171142	165.5
[M]-	294.10280858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe