CID 11182735

Ethyl (2e)-2-methyl-4-oxopent-2-enoate

Structural Information

Molecular Formula
C8H12O3
SMILES
CCOC(=O)/C(=C/C(=O)C)/C
InChI
InChI=1S/C8H12O3/c1-4-11-8(10)6(2)5-7(3)9/h5H,4H2,1-3H3/b6-5+
InChIKey
KOSLJQWEMISJMY-AATRIKPKSA-N
Compound name
ethyl (E)-2-methyl-4-oxopent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

156.07864 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 132.8
[M+Na]+ 179.06786 139.6
[M-H]- 155.07136 133.2
[M+NH4]+ 174.11246 153.8
[M+K]+ 195.04180 139.9
[M+H-H2O]+ 139.07590 128.3
[M+HCOO]- 201.07684 154.4
[M+CH3COO]- 215.09249 177.6
[M+Na-2H]- 177.05331 135.3
[M]+ 156.07809 135.1
[M]- 156.07919 135.1
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