CID 5238444

407628-30-2

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC(=O)C1CCC(CC1)C(=O)O

InChI

InChI=1S/C9H14O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h7-8H,2-5H2,1H3,(H,11,12)

InChIKey

ZRKFRUWMDLOXNB-UHFFFAOYSA-N

Compound name

4-acetylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 138
Patents: 170.0943 Da
Monoisotopic Mass: 0.7
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]+	171.10158	136.3
[M+Na]+	193.08352	141.2
[M-H]-	169.08702	137.9
[M+NH4]+	188.12812	155.7
[M+K]+	209.05746	140.3
[M+H-H2O]+	153.09156	131.3
[M+HCOO]-	215.09250	154.1
[M+CH3COO]-	229.10815	177.0
[M+Na-2H]-	191.06897	138.0
[M]+	170.09375	132.1
[M]-	170.09485	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe