CID 16728044

Chembl226433

Structural Information

Molecular Formula
C19H15NO8
SMILES
COC(=O)C1=CC=CC=C1C2=C(C=C(C=C2)C(=O)CC(=O)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C19H15NO8/c1-27-18(23)14-6-4-3-5-12(14)13-8-7-11(9-15(13)20(25)26)16(21)10-17(22)19(24)28-2/h3-9H,10H2,1-2H3
InChIKey
AKVQCENOTRMGFB-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-methoxy-3,4-dioxobutanoyl)-2-nitrophenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.07977 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08705 184.0
[M+Na]+ 408.06899 188.4
[M-H]- 384.07249 190.6
[M+NH4]+ 403.11359 193.6
[M+K]+ 424.04293 183.6
[M+H-H2O]+ 368.07703 179.8
[M+HCOO]- 430.07797 205.4
[M+CH3COO]- 444.09362 212.6
[M+Na-2H]- 406.05444 184.8
[M]+ 385.07922 187.5
[M]- 385.08032 187.5
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

No patent data available for this compound.