CID 69340

Octanoic anhydride

Structural Information

Molecular Formula

C₁₆H₃₀O₃

SMILES

CCCCCCCC(=O)OC(=O)CCCCCCC

InChI

InChI=1S/C16H30O3/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3

InChIKey

RAFYDKXYXRZODZ-UHFFFAOYSA-N

Compound name

octanoyl octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3109
Patents: 270.21948 Da
Monoisotopic Mass: 5.9
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]+	271.22676	172.0
[M+Na]+	293.20870	175.4
[M-H]-	269.21220	170.7
[M+NH4]+	288.25330	188.5
[M+K]+	309.18264	173.7
[M+H-H2O]+	253.21674	165.7
[M+HCOO]-	315.21768	191.7
[M+CH3COO]-	329.23333	201.7
[M+Na-2H]-	291.19415	171.3
[M]+	270.21893	178.6
[M]-	270.22003	178.6

Literature stripe

literature stripe

Patent stripe

patents stripe