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

1483
Patents

242.1882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.19548 162.8
[M+Na]+ 265.17742 167.0
[M-H]- 241.18092 161.9
[M+NH4]+ 260.22202 180.5
[M+K]+ 281.15136 165.8
[M+H-H2O]+ 225.18546 156.8
[M+HCOO]- 287.18640 183.1
[M+CH3COO]- 301.20205 195.7
[M+Na-2H]- 263.16287 163.1
[M]+ 242.18765 168.7
[M]- 242.18875 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe