CID 56936010

3,7-dimethyl-6-octenyl decanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

312.30283 Da
Monoisotopic Mass

8.3
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

No literature data available for this compound.

Patent stripe

patents stripe