CID 33970

2-butyloctanoic acid

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCC(CCCC)C(=O)O

InChI

InChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)

InChIKey

OARDBPIZDHVTCK-UHFFFAOYSA-N

Compound name

2-butyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 5467
Patents: 200.17763 Da
Monoisotopic Mass: 4.3
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]+	201.18491	151.0
[M+Na]+	223.16685	159.2
[M+NH4]+	218.21145	157.4
[M+K]+	239.14079	153.7
[M-H]-	199.17035	149.2
[M+Na-2H]-	221.15230	152.2
[M]+	200.17708	151.3
[M]-	200.17818	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe