CID 3001329

4-[(2-ethoxy-6-nitro-4-oxo-chroman-3-ylidenemethyl)-amino]-2-hydroxy-benzoic acid

Structural Information

Molecular Formula
C19H16N2O8
SMILES
CCOC1/C(=C/NC2=CC(=C(C=C2)C(=O)O)O)/C(=O)C3=C(O1)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H16N2O8/c1-2-28-19-14(9-20-10-3-5-12(18(24)25)15(22)7-10)17(23)13-8-11(21(26)27)4-6-16(13)29-19/h3-9,19-20,22H,2H2,1H3,(H,24,25)/b14-9+
InChIKey
LOGPLGGRPONAIY-NTEUORMPSA-N
Compound name
4-[[(Z)-(2-ethoxy-6-nitro-4-oxochromen-3-ylidene)methyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.09067 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09795 187.5
[M+Na]+ 423.07989 191.9
[M-H]- 399.08339 193.0
[M+NH4]+ 418.12449 194.9
[M+K]+ 439.05383 185.7
[M+H-H2O]+ 383.08793 183.0
[M+HCOO]- 445.08887 205.2
[M+CH3COO]- 459.10452 215.7
[M+Na-2H]- 421.06534 191.9
[M]+ 400.09012 187.1
[M]- 400.09122 187.1
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.