CID 101415797

Artemisyl propionate

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=O)OC(C=C(C)C)C(C)(C)C=C
InChI
InChI=1S/C13H22O2/c1-7-12(14)15-11(9-10(3)4)13(5,6)8-2/h8-9,11H,2,7H2,1,3-6H3
InChIKey
OTRUQIDANLIZDL-UHFFFAOYSA-N
Compound name
3,3,6-trimethylhepta-1,5-dien-4-yl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 151.2
[M+Na]+ 233.15121 156.6
[M-H]- 209.15471 151.1
[M+NH4]+ 228.19581 170.4
[M+K]+ 249.12515 155.5
[M+H-H2O]+ 193.15925 146.8
[M+HCOO]- 255.16019 169.5
[M+CH3COO]- 269.17584 191.0
[M+Na-2H]- 231.13666 152.0
[M]+ 210.16144 153.6
[M]- 210.16254 153.6
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.