CID 113423

3,7-dimethyloct-6-en-2-yl propionate

Structural Information

Molecular Formula
C13H24O2
SMILES
CCC(=O)OC(C)C(C)CCC=C(C)C
InChI
InChI=1S/C13H24O2/c1-6-13(14)15-12(5)11(4)9-7-8-10(2)3/h8,11-12H,6-7,9H2,1-5H3
InChIKey
PVOXDQPDUIZDLB-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-en-2-yl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.17763 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 155.0
[M+Na]+ 235.166848 159.3
[M-H]- 211.170354 154.5
[M+NH4]+ 230.211453 173.9
[M+K]+ 251.140788 158.8
[M+H-H2O]+ 195.174890 149.8
[M+HCOO]- 257.175831 173.5
[M+CH3COO]- 271.191481 192.5
[M+Na-2H]- 233.152296 153.4
[M]+ 212.17708142 157.7
[M]- 212.17817858 157.7
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.