CID 45120

Ethyl di-n-heptyl acetate

Structural Information

Molecular Formula
C18H36O2
SMILES
CCCCCCCC(CCCCCCC)C(=O)OCC
InChI
InChI=1S/C18H36O2/c1-4-7-9-11-13-15-17(18(19)20-6-3)16-14-12-10-8-5-2/h17H,4-16H2,1-3H3
InChIKey
XRCJOMAARACHTL-UHFFFAOYSA-N
Compound name
ethyl 2-heptylnonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

284.27155 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.27883 179.8
[M+Na]+ 307.26077 182.0
[M-H]- 283.26427 178.1
[M+NH4]+ 302.30537 195.9
[M+K]+ 323.23471 179.9
[M+H-H2O]+ 267.26881 173.2
[M+HCOO]- 329.26975 198.4
[M+CH3COO]- 343.28540 207.3
[M+Na-2H]- 305.24622 177.9
[M]+ 284.27100 186.5
[M]- 284.27210 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe