CID 6451827

Isononanoic acid, isotridecyl ester

Structural Information

Molecular Formula
C22H44O2
SMILES
CC(C)CCCCCCCCCCOC(=O)CCCCCC(C)C
InChI
InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
InChIKey
SKMJTOFLXWKGKH-UHFFFAOYSA-N
Compound name
11-methyldodecyl 7-methyloctanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2370
Patents

340.33414 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.34142 198.4
[M+Na]+ 363.32336 198.8
[M-H]- 339.32686 196.0
[M+NH4]+ 358.36796 212.1
[M+K]+ 379.29730 196.1
[M+H-H2O]+ 323.33140 191.2
[M+HCOO]- 385.33234 214.6
[M+CH3COO]- 399.34799 219.9
[M+Na-2H]- 361.30881 193.1
[M]+ 340.33359 206.0
[M]- 340.33469 206.0
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