CID 527284

3,7-dimethyloct-6-enyl 4-methylvalerate

Structural Information

Molecular Formula
C16H30O2
SMILES
CC(C)CCC(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C16H30O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,14-15H,6,8-12H2,1-5H3
InChIKey
GABKAFYIQCMTDH-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-enyl 4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.22458 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.231856 169.1
[M+Na]+ 277.213798 172.2
[M-H]- 253.217304 168.1
[M+NH4]+ 272.258403 186.3
[M+K]+ 293.187738 170.9
[M+H-H2O]+ 237.221840 163.3
[M+HCOO]- 299.222781 186.6
[M+CH3COO]- 313.238431 201.5
[M+Na-2H]- 275.199246 165.9
[M]+ 254.22403142 173.0
[M]- 254.22512858 173.0
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.