CID 54677089

Nsc647085

Structural Information

Molecular Formula
C18H12N2O9
SMILES
COC1=CC(=C(C=C1)NC(=O)C(=O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H12N2O9/c1-28-9-3-5-11(12(7-9)20(26)27)19-17(24)16(23)14-15(22)10-4-2-8(21)6-13(10)29-18(14)25/h2-7,21-22H,1H3,(H,19,24)
InChIKey
UCKDPASPZJIABB-UHFFFAOYSA-N
Compound name
2-(4,7-dihydroxy-2-oxochromen-3-yl)-N-(4-methoxy-2-nitrophenyl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.0543 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.06158 183.8
[M+Na]+ 423.04352 189.8
[M-H]- 399.04702 190.4
[M+NH4]+ 418.08812 191.2
[M+K]+ 439.01746 185.1
[M+H-H2O]+ 383.05156 179.2
[M+HCOO]- 445.05250 203.7
[M+CH3COO]- 459.06815 215.3
[M+Na-2H]- 421.02897 189.6
[M]+ 400.05375 186.6
[M]- 400.05485 186.6
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

No patent data available for this compound.