CID 366065

Methyl 3-oxo-6-heptenoate

Structural Information

Molecular Formula
C8H12O3
SMILES
COC(=O)CC(=O)CCC=C
InChI
InChI=1S/C8H12O3/c1-3-4-5-7(9)6-8(10)11-2/h3H,1,4-6H2,2H3
InChIKey
HQLSDJWYINRSAP-UHFFFAOYSA-N
Compound name
methyl 3-oxohept-6-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

156.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 132.7
[M+Na]+ 179.06786 139.7
[M-H]- 155.07136 133.0
[M+NH4]+ 174.11246 153.7
[M+K]+ 195.04180 139.4
[M+H-H2O]+ 139.07590 128.0
[M+HCOO]- 201.07684 155.3
[M+CH3COO]- 215.09249 177.4
[M+Na-2H]- 177.05331 136.4
[M]+ 156.07809 135.7
[M]- 156.07919 135.7
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.