CID 69376

Heptanoic anhydride

Structural Information

Molecular Formula

C₁₄H₂₆O₃

SMILES

CCCCCCC(=O)OC(=O)CCCCCC

InChI

InChI=1S/C14H26O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h3-12H2,1-2H3

InChIKey

DAPZDAPTZFJZTO-UHFFFAOYSA-N

Compound name

heptanoyl heptanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1313
Patents: 242.1882 Da
Monoisotopic Mass: 4.8
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]+	243.19548	161.5
[M+Na]+	265.17742	169.5
[M+NH4]+	260.22202	167.1
[M+K]+	281.15136	163.6
[M-H]-	241.18092	159.3
[M+Na-2H]-	263.16287	162.2
[M]+	242.18765	161.6
[M]-	242.18875	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe