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
2
Annotation Hits

0
References

16
Patents

184.07356 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 136.6
[M+Na]+ 207.062778 143.6
[M-H]- 183.066284 138.9
[M+NH4]+ 202.107383 155.9
[M+K]+ 223.036718 142.7
[M+H-H2O]+ 167.070820 131.4
[M+HCOO]- 229.071761 157.1
[M+CH3COO]- 243.087411 178.4
[M+Na-2H]- 205.048226 139.9
[M]+ 184.07301142 136.3
[M]- 184.07410858 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