CID 54676940

Oprea1_151321

Structural Information

Molecular Formula
C19H16N2O4
SMILES
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NC4=CC=CC=C4O)O
InChI
InChI=1S/C19H16N2O4/c22-14-9-2-1-8-13(14)20-18(24)15-17(23)12-7-3-5-11-6-4-10-21(16(11)12)19(15)25/h1-3,5,7-9,22-23H,4,6,10H2,(H,20,24)
InChIKey
PSGWTJTZBWMYBI-UHFFFAOYSA-N
Compound name
4-hydroxy-N-(2-hydroxyphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.111 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11828 175.5
[M+Na]+ 359.10022 182.9
[M-H]- 335.10372 179.6
[M+NH4]+ 354.14482 188.2
[M+K]+ 375.07416 177.6
[M+H-H2O]+ 319.10826 166.6
[M+HCOO]- 381.10920 191.3
[M+CH3COO]- 395.12485 185.0
[M+Na-2H]- 357.08567 180.9
[M]+ 336.11045 174.6
[M]- 336.11155 174.6
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.