CID 47799

3-pentyl-cyclobutanecarboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCC1CC(C1)C(=O)O

InChI

InChI=1S/C10H18O2/c1-2-3-4-5-8-6-9(7-8)10(11)12/h8-9H,2-7H2,1H3,(H,11,12)

InChIKey

SGBWSTLGMWTQON-UHFFFAOYSA-N

Compound name

3-pentylcyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 170.13068 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]+	171.137956	139.5
[M+Na]+	193.119898	143.8
[M-H]-	169.123404	141.3
[M+NH4]+	188.164503	152.9
[M+K]+	209.093838	145.4
[M+H-H2O]+	153.127940	129.4
[M+HCOO]-	215.128881	158.4
[M+CH3COO]-	229.144531	183.0
[M+Na-2H]-	191.105346	141.7
[M]+	170.13013142	148.0
[M]-	170.13122858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe