CID 98393

2275-26-5

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

C1CCC(=O)C(C1)CCC(=O)O

InChI

InChI=1S/C9H14O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h7H,1-6H2,(H,11,12)

InChIKey

JCIZEWRBCTUEFG-UHFFFAOYSA-N

Compound name

3-(2-oxocyclohexyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 233
Patents: 170.0943 Da
Monoisotopic Mass: 0.8
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]+	171.101576	136.4
[M+Na]+	193.083518	141.5
[M-H]-	169.087024	137.9
[M+NH4]+	188.128123	155.9
[M+K]+	209.057458	140.1
[M+H-H2O]+	153.091560	131.2
[M+HCOO]-	215.092501	155.2
[M+CH3COO]-	229.108151	176.1
[M+Na-2H]-	191.068966	139.3
[M]+	170.09375142	132.8
[M]-	170.09484858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe