CID 12910630

53792-12-4

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCC1CC(CCC1=O)C(=O)O

InChI

InChI=1S/C9H14O3/c1-2-6-5-7(9(11)12)3-4-8(6)10/h6-7H,2-5H2,1H3,(H,11,12)

InChIKey

XWFREUXCTOSAMT-UHFFFAOYSA-N

Compound name

3-ethyl-4-oxocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 170.0943 Da
Monoisotopic Mass: 0.9
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	135.5
[M+Na]+	193.083518	141.5
[M-H]-	169.087024	137.4
[M+NH4]+	188.128123	155.3
[M+K]+	209.057458	140.2
[M+H-H2O]+	153.091560	130.6
[M+HCOO]-	215.092501	154.3
[M+CH3COO]-	229.108151	177.3
[M+Na-2H]-	191.068966	137.8
[M]+	170.09375142	132.3
[M]-	170.09484858	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe