CID 56936005

2,6-dimethyl-5-heptenyl octanoate

Structural Information

Molecular Formula
C17H34O2
SMILES
CCCCCCCC(=O)OCC(C)CCCC(C)C
InChI
InChI=1S/C17H34O2/c1-5-6-7-8-9-13-17(18)19-14-16(4)12-10-11-15(2)3/h15-16H,5-14H2,1-4H3
InChIKey
QLVHYLFZYNWOCF-UHFFFAOYSA-N
Compound name
2,6-dimethylheptyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.2559 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.26318 175.5
[M+Na]+ 293.24512 178.0
[M-H]- 269.24862 174.1
[M+NH4]+ 288.28972 192.1
[M+K]+ 309.21906 176.6
[M+H-H2O]+ 253.25316 169.3
[M+HCOO]- 315.25410 193.4
[M+CH3COO]- 329.26975 205.1
[M+Na-2H]- 291.23057 172.9
[M]+ 270.25535 181.2
[M]- 270.25645 181.2
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

No patent data available for this compound.