CID 100993

59231-37-7

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
3
Annotation Hits

0
References

9652
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 197.1
[M+Na]+ 363.32336 198.0
[M-H]- 339.32686 195.1
[M+NH4]+ 358.36796 211.1
[M+K]+ 379.29730 195.8
[M+H-H2O]+ 323.33140 190.7
[M+HCOO]- 385.33234 211.9
[M+CH3COO]- 399.34799 219.6
[M+Na-2H]- 361.30881 192.8
[M]+ 340.33359 204.2
[M]- 340.33469 204.2
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