CID 100993

Isotridecyl isononanoate

Structural Information

Molecular Formula
C22H44O2
SMILES
CC(C)CCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C22H44O2/c1-19(2)15-13-11-9-7-8-10-12-14-16-24-21(23)17-20(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3
InChIKey
WAYINTBTZWQNSN-UHFFFAOYSA-N
Compound name
11-methyldodecyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9650
Patents

340.33414 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.34142 193.7
[M+Na]+ 363.32336 199.9
[M+NH4]+ 358.36796 198.5
[M+K]+ 379.29730 193.8
[M-H]- 339.32686 191.2
[M+Na-2H]- 361.30881 192.6
[M]+ 340.33359 193.6
[M]- 340.33469 193.6
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