CID 107187

3897-04-9

Structural Information

Molecular Formula
C8H12O3
SMILES
CC(=O)C(CC=C)C(=O)OC
InChI
InChI=1S/C8H12O3/c1-4-5-7(6(2)9)8(10)11-3/h4,7H,1,5H2,2-3H3
InChIKey
ZPODYHCGBAQQKD-UHFFFAOYSA-N
Compound name
methyl 2-acetylpent-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

156.07864 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 132.6
[M+Na]+ 179.06786 139.3
[M-H]- 155.07136 132.9
[M+NH4]+ 174.11246 153.5
[M+K]+ 195.04180 139.6
[M+H-H2O]+ 139.07590 128.0
[M+HCOO]- 201.07684 154.2
[M+CH3COO]- 215.09249 178.3
[M+Na-2H]- 177.05331 135.1
[M]+ 156.07809 134.9
[M]- 156.07919 135.0
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