CID 22020498

Isodecyl laurate

Structural Information

Molecular Formula
C22H44O2
SMILES
CCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-13-16-19-22(23)24-20-17-14-11-12-15-18-21(2)3/h21H,4-20H2,1-3H3
InChIKey
UOFXSBOAZYCBAV-UHFFFAOYSA-N
Compound name
8-methylnonyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

303
Patents

340.33414 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.34142 197.9
[M+Na]+ 363.32336 198.5
[M-H]- 339.32686 195.4
[M+NH4]+ 358.36796 211.7
[M+K]+ 379.29730 195.3
[M+H-H2O]+ 323.33140 190.5
[M+HCOO]- 385.33234 215.1
[M+CH3COO]- 399.34799 219.1
[M+Na-2H]- 361.30881 193.9
[M]+ 340.33359 206.1
[M]- 340.33469 206.1
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