CID 5747976

Ethyl 3,4-dihydroxy-5-nitro-alpha-oxobenzeneacetate

Structural Information

Molecular Formula
C10H9NO7
SMILES
CCOC(=O)C(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO7/c1-2-18-10(15)8(13)5-3-6(11(16)17)9(14)7(12)4-5/h3-4,12,14H,2H2,1H3
InChIKey
ACPFYBYFZMSBCK-UHFFFAOYSA-N
Compound name
ethyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

255.0379 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04518 148.4
[M+Na]+ 278.02712 155.4
[M-H]- 254.03062 150.1
[M+NH4]+ 273.07172 163.1
[M+K]+ 294.00106 150.5
[M+H-H2O]+ 238.03516 147.2
[M+HCOO]- 300.03610 170.2
[M+CH3COO]- 314.05175 183.3
[M+Na-2H]- 276.01257 152.4
[M]+ 255.03735 149.2
[M]- 255.03845 149.2
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