CID 87220

Dodecyl nonanoate

Structural Information

Molecular Formula
C21H42O2
SMILES
CCCCCCCCCCCCOC(=O)CCCCCCCC
InChI
InChI=1S/C21H42O2/c1-3-5-7-9-11-12-13-14-16-18-20-23-21(22)19-17-15-10-8-6-4-2/h3-20H2,1-2H3
InChIKey
PAKQQTBKJHSYEY-UHFFFAOYSA-N
Compound name
dodecyl nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

326.31848 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.32576 189.8
[M+Na]+ 349.30770 197.1
[M+NH4]+ 344.35230 195.2
[M+K]+ 365.28164 188.4
[M-H]- 325.31120 188.4
[M+Na-2H]- 347.29315 189.7
[M]+ 326.31793 190.1
[M]- 326.31903 190.1
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