CID 5747975

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

Structural Information

Molecular Formula
C9H7NO7
SMILES
COC(=O)C(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO7/c1-17-9(14)7(12)4-2-5(10(15)16)8(13)6(11)3-4/h2-3,11,13H,1H3
InChIKey
QEHKYYHDAICLGU-UHFFFAOYSA-N
Compound name
methyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

241.02225 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.02953 143.5
[M+Na]+ 264.01147 151.0
[M-H]- 240.01497 145.4
[M+NH4]+ 259.05607 158.8
[M+K]+ 279.98541 146.2
[M+H-H2O]+ 224.01951 142.5
[M+HCOO]- 286.02045 165.6
[M+CH3COO]- 300.03610 180.2
[M+Na-2H]- 261.99692 148.1
[M]+ 241.02170 144.0
[M]- 241.02280 144.0
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