CID 11959730

Isodecyl 7-methyloctanoate

Structural Information

Molecular Formula
C19H38O2
SMILES
CC(C)CCCCCCCOC(=O)CCCCCC(C)C
InChI
InChI=1S/C19H38O2/c1-17(2)13-9-6-5-7-12-16-21-19(20)15-11-8-10-14-18(3)4/h17-18H,5-16H2,1-4H3
InChIKey
KNFLPSSGNFAMDP-UHFFFAOYSA-N
Compound name
8-methylnonyl 7-methyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

666
Patents

298.28717 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.29445 184.8
[M+Na]+ 321.27639 186.4
[M-H]- 297.27989 182.9
[M+NH4]+ 316.32099 200.2
[M+K]+ 337.25033 184.4
[M+H-H2O]+ 281.28443 178.1
[M+HCOO]- 343.28537 202.0
[M+CH3COO]- 357.30102 211.0
[M+Na-2H]- 319.26184 181.1
[M]+ 298.28662 191.2
[M]- 298.28772 191.2
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