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]+ 211.169266 151.2
[M+Na]+ 233.151208 156.6
[M-H]- 209.154714 151.1
[M+NH4]+ 228.195813 170.4
[M+K]+ 249.125148 155.5
[M+H-H2O]+ 193.159250 146.8
[M+HCOO]- 255.160191 169.5
[M+CH3COO]- 269.175841 191.0
[M+Na-2H]- 231.136656 152.0
[M]+ 210.16144142 153.6
[M]- 210.16253858 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.