CID 77235

Methyl 2-acetyl-2-allylpent-4-ene-1-oate

Structural Information

Molecular Formula
C11H16O3
SMILES
CC(=O)C(CC=C)(CC=C)C(=O)OC
InChI
InChI=1S/C11H16O3/c1-5-7-11(8-6-2,9(3)12)10(13)14-4/h5-6H,1-2,7-8H2,3-4H3
InChIKey
XUTUUQIIEPJMJI-UHFFFAOYSA-N
Compound name
methyl 2-acetyl-2-prop-2-enylpent-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

196.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 143.7
[M+Na]+ 219.099158 150.2
[M-H]- 195.102664 143.8
[M+NH4]+ 214.143763 163.1
[M+K]+ 235.073098 149.0
[M+H-H2O]+ 179.107200 139.3
[M+HCOO]- 241.108141 164.0
[M+CH3COO]- 255.123791 185.8
[M+Na-2H]- 217.084606 146.8
[M]+ 196.10939142 146.7
[M]- 196.11048858 146.7
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

patents stripe