CID 100992

59231-35-5

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 183.2
[M+Na]+ 321.27639 185.4
[M-H]- 297.27989 181.8
[M+NH4]+ 316.32099 198.9
[M+K]+ 337.25033 184.0
[M+H-H2O]+ 281.28443 177.4
[M+HCOO]- 343.28537 199.0
[M+CH3COO]- 357.30102 210.8
[M+Na-2H]- 319.26184 180.5
[M]+ 298.28662 189.2
[M]- 298.28772 189.2
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