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

3
Annotation Hits: 1
References: 1841
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]+	243.195476	162.8
[M+Na]+	265.177418	167.0
[M-H]-	241.180924	161.9
[M+NH4]+	260.222023	180.5
[M+K]+	281.151358	165.8
[M+H-H2O]+	225.185460	156.8
[M+HCOO]-	287.186401	183.1
[M+CH3COO]-	301.202051	195.7
[M+Na-2H]-	263.162866	163.1
[M]+	242.18765142	168.7
[M]-	242.18874858	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe