CID 13346428

3,7-dimethyloctyl 3,7-dimethyloctanoate

Structural Information

Molecular Formula
C20H40O2
SMILES
CC(C)CCCC(C)CCOC(=O)CC(C)CCCC(C)C
InChI
InChI=1S/C20H40O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h16-19H,7-15H2,1-6H3
InChIKey
RPMDAXIWRPPCBN-UHFFFAOYSA-N
Compound name
3,7-dimethyloctyl 3,7-dimethyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.30283 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 189.2
[M+Na]+ 335.29205 190.0
[M-H]- 311.29555 187.4
[M+NH4]+ 330.33665 203.9
[M+K]+ 351.26599 188.8
[M+H-H2O]+ 295.30009 182.7
[M+HCOO]- 357.30103 204.1
[M+CH3COO]- 371.31668 215.7
[M+Na-2H]- 333.27750 182.6
[M]+ 312.30228 194.7
[M]- 312.30338 194.7
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

No patent data available for this compound.