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]+ 155.070266 129.1
[M+Na]+ 177.052208 136.1
[M-H]- 153.055714 132.7
[M+NH4]+ 172.096813 150.1
[M+K]+ 193.026148 135.8
[M+H-H2O]+ 137.060250 123.9
[M+HCOO]- 199.061191 151.2
[M+CH3COO]- 213.076841 174.6
[M+Na-2H]- 175.037656 134.1
[M]+ 154.06244142 128.4
[M]- 154.06353858 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.