CID 100992

Isodecyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula
C19H38O2
SMILES
CC(C)CCCCCCCOC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C19H38O2/c1-16(2)12-10-8-7-9-11-13-21-18(20)14-17(3)15-19(4,5)6/h16-17H,7-15H2,1-6H3
InChIKey
KJMXWSCWFWQVEK-UHFFFAOYSA-N
Compound name
8-methylnonyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

298.28717 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.29445 180.8
[M+Na]+ 321.27639 187.6
[M+NH4]+ 316.32099 186.1
[M+K]+ 337.25033 182.2
[M-H]- 297.27989 178.4
[M+Na-2H]- 319.26184 180.4
[M]+ 298.28662 180.8
[M]- 298.28772 180.8
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