CID 21630871

3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate

Structural Information

Molecular Formula
C12H18O3
SMILES
CC(=C)C(=O)C(C=C)C(C)(C)OC(=O)C
InChI
InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3
InChIKey
VPMVJFOMTNSSGR-UHFFFAOYSA-N
Compound name
(3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.1256 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 146.6
[M+Na]+ 233.11482 152.3
[M-H]- 209.11832 146.7
[M+NH4]+ 228.15942 165.4
[M+K]+ 249.08876 151.9
[M+H-H2O]+ 193.12286 142.4
[M+HCOO]- 255.12380 164.7
[M+CH3COO]- 269.13945 190.6
[M+Na-2H]- 231.10027 146.9
[M]+ 210.12505 148.8
[M]- 210.12615 148.8
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.