CID 21888994

1-n-propylcyclohexanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCC1(CCCCC1)C(=O)O

InChI

InChI=1S/C10H18O2/c1-2-6-10(9(11)12)7-4-3-5-8-10/h2-8H2,1H3,(H,11,12)

InChIKey

ZVBMXGLAFRTOJS-UHFFFAOYSA-N

Compound name

1-propylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 438
Patents: 170.13068 Da
Monoisotopic Mass: 3.1
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]+	171.13796	140.1
[M+Na]+	193.11990	144.5
[M-H]-	169.12340	141.5
[M+NH4]+	188.16450	161.5
[M+K]+	209.09384	143.3
[M+H-H2O]+	153.12794	135.5
[M+HCOO]-	215.12888	158.1
[M+CH3COO]-	229.14453	176.4
[M+Na-2H]-	191.10535	144.2
[M]+	170.13013	136.1
[M]-	170.13123	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe