CID 12241077

Chembl204028

Structural Information

Molecular Formula
C18H13NO8
SMILES
CCOC(=O)C1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H13NO8/c1-2-26-18(23)17-14(9-3-5-10(6-4-9)19(24)25)16(22)15-12(21)7-11(20)8-13(15)27-17/h3-8,20-21H,2H2,1H3
InChIKey
WFTLEKMPLLAMNU-UHFFFAOYSA-N
Compound name
ethyl 5,7-dihydroxy-3-(4-nitrophenyl)-4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.06412 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07140 180.0
[M+Na]+ 394.05334 187.5
[M-H]- 370.05684 186.7
[M+NH4]+ 389.09794 189.3
[M+K]+ 410.02728 181.8
[M+H-H2O]+ 354.06138 175.8
[M+HCOO]- 416.06232 199.7
[M+CH3COO]- 430.07797 207.5
[M+Na-2H]- 392.03879 185.8
[M]+ 371.06357 183.5
[M]- 371.06467 183.5
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.