CID 21700814

4-oxocyclohex-2-ene-1-carboxylate

Structural Information

Molecular Formula
C7H8O3
SMILES
C1CC(=O)C=CC1C(=O)O
InChI
InChI=1S/C7H8O3/c8-6-3-1-5(2-4-6)7(9)10/h1,3,5H,2,4H2,(H,9,10)
InChIKey
JBSILJIXXSXXTF-UHFFFAOYSA-N
Compound name
4-oxocyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

140.04735 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 125.1
[M+Na]+ 163.036568 132.1
[M-H]- 139.040074 127.4
[M+NH4]+ 158.081173 145.9
[M+K]+ 179.010508 131.1
[M+H-H2O]+ 123.044610 120.3
[M+HCOO]- 185.045551 146.1
[M+CH3COO]- 199.061201 169.6
[M+Na-2H]- 161.022016 130.1
[M]+ 140.04680142 122.3
[M]- 140.04789858 122.3
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