CID 12647064

Methyl 5-oxocyclohex-3-ene-1-carboxylate

Structural Information

Molecular Formula
C8H10O3
SMILES
COC(=O)C1CC=CC(=O)C1
InChI
InChI=1S/C8H10O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2,4,6H,3,5H2,1H3
InChIKey
AKPIJBFSCOEJSB-UHFFFAOYSA-N
Compound name
methyl 5-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

154.06299 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.07027 129.1
[M+Na]+ 177.05221 136.1
[M-H]- 153.05571 132.7
[M+NH4]+ 172.09681 150.1
[M+K]+ 193.02615 135.8
[M+H-H2O]+ 137.06025 123.9
[M+HCOO]- 199.06119 151.2
[M+CH3COO]- 213.07684 174.6
[M+Na-2H]- 175.03766 134.1
[M]+ 154.06244 128.4
[M]- 154.06354 128.4
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.