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

47
Patents

298.28717 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.294446 183.2
[M+Na]+ 321.276388 185.4
[M-H]- 297.279894 181.8
[M+NH4]+ 316.320993 198.9
[M+K]+ 337.250328 184.0
[M+H-H2O]+ 281.284430 177.4
[M+HCOO]- 343.285371 199.0
[M+CH3COO]- 357.301021 210.8
[M+Na-2H]- 319.261836 180.5
[M]+ 298.28662142 189.2
[M]- 298.28771858 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