CID 10559379

88805-65-6

Structural Information

Molecular Formula
C9H12O4
SMILES
CCOC(=O)C1CC(=CC(=O)C1)O
InChI
InChI=1S/C9H12O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h5-6,10H,2-4H2,1H3
InChIKey
SSXUXPNPVFUMDJ-UHFFFAOYSA-N
Compound name
ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

184.07356 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 136.6
[M+Na]+ 207.06278 143.6
[M-H]- 183.06628 138.9
[M+NH4]+ 202.10738 155.9
[M+K]+ 223.03672 142.7
[M+H-H2O]+ 167.07082 131.4
[M+HCOO]- 229.07176 157.1
[M+CH3COO]- 243.08741 178.4
[M+Na-2H]- 205.04823 139.9
[M]+ 184.07301 136.3
[M]- 184.07411 136.3
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

patents stripe