CID 157009897

3-methylidene-4-oxopentyl angelate

Structural Information

Molecular Formula
C11H16O3
SMILES
C/C=C(/C)\C(=O)OCCC(=C)C(=O)C
InChI
InChI=1S/C11H16O3/c1-5-8(2)11(13)14-7-6-9(3)10(4)12/h5H,3,6-7H2,1-2,4H3/b8-5-
InChIKey
BYOAHAKIXHJNTC-YVMONPNESA-N
Compound name
(3-methylidene-4-oxopentyl) (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 144.8
[M+Na]+ 219.099158 150.5
[M-H]- 195.102664 144.8
[M+NH4]+ 214.143763 164.1
[M+K]+ 235.073098 149.8
[M+H-H2O]+ 179.107200 140.0
[M+HCOO]- 241.108141 164.7
[M+CH3COO]- 255.123791 186.7
[M+Na-2H]- 217.084606 144.5
[M]+ 196.10939142 146.9
[M]- 196.11048858 146.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.