CID 56936007

7-methyloctyl 9-methyldecanoate

Structural Information

Molecular Formula
C20H40O2
SMILES
CC(C)CCCCCCCC(=O)OCCCCCCC(C)C
InChI
InChI=1S/C20H40O2/c1-18(2)14-10-6-5-7-12-16-20(21)22-17-13-9-8-11-15-19(3)4/h18-19H,5-17H2,1-4H3
InChIKey
HGOPJJYYEOFSBV-UHFFFAOYSA-N
Compound name
7-methyloctyl 9-methyldecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.30283 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 189.3
[M+Na]+ 335.29205 190.5
[M-H]- 311.29555 187.3
[M+NH4]+ 330.33665 204.2
[M+K]+ 351.26599 188.3
[M+H-H2O]+ 295.30009 182.5
[M+HCOO]- 357.30103 206.2
[M+CH3COO]- 371.31668 214.0
[M+Na-2H]- 333.27750 185.1
[M]+ 312.30228 196.1
[M]- 312.30338 196.1
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

No patent data available for this compound.