CID 89307

3-octyl butyrate

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCC(CC)OC(=O)CCC

InChI

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

InChIKey

USSKZVIXWTWCGK-UHFFFAOYSA-N

Compound name

octan-3-yl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 68
Patents: 200.17763 Da
Monoisotopic Mass: 4.2
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]+	201.18491	152.1
[M+Na]+	223.16685	156.8
[M-H]-	199.17035	151.5
[M+NH4]+	218.21145	171.6
[M+K]+	239.14079	156.3
[M+H-H2O]+	183.17489	146.7
[M+HCOO]-	245.17583	172.7
[M+CH3COO]-	259.19148	189.4
[M+Na-2H]-	221.15230	153.5
[M]+	200.17708	156.5
[M]-	200.17818	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe