CID 85685917

2-octylcyclopropanepentanoic acid

Structural Information

Molecular Formula

C₁₆H₃₀O₂

SMILES

CCCCCCCCC1CC1CCCCC(=O)O

InChI

InChI=1S/C16H30O2/c1-2-3-4-5-6-7-10-14-13-15(14)11-8-9-12-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)

InChIKey

YPMKDOYCNARBES-UHFFFAOYSA-N

Compound name

5-(2-octylcyclopropyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.22458 Da
Monoisotopic Mass: 6.3
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]+	255.231856	163.7
[M+Na]+	277.213798	169.4
[M-H]-	253.217304	165.8
[M+NH4]+	272.258403	175.8
[M+K]+	293.187738	165.1
[M+H-H2O]+	237.221840	157.0
[M+HCOO]-	299.222781	183.0
[M+CH3COO]-	313.238431	200.6
[M+Na-2H]-	275.199246	164.1
[M]+	254.22403142	170.0
[M]-	254.22512858	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.