CID 364456

Nilacrone

Structural Information

Molecular Formula
C22H17N3O6S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(N2)C(=CC=C3)C(=O)OCC(=O)NC4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C22H17N3O6S/c23-32(29,30)14-10-8-13(9-11-14)24-19(26)12-31-22(28)17-6-3-5-16-20(17)25-18-7-2-1-4-15(18)21(16)27/h1-11H,12H2,(H,24,26)(H,25,27)(H2,23,29,30)
InChIKey
YRSBZVVBNPSBBM-UHFFFAOYSA-N
Compound name
[2-oxo-2-(4-sulfamoylanilino)ethyl] 9-oxo-10H-acridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

451.0838 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09108 200.3
[M+Na]+ 474.07302 207.5
[M-H]- 450.07652 205.6
[M+NH4]+ 469.11762 207.8
[M+K]+ 490.04696 202.3
[M+H-H2O]+ 434.08106 191.1
[M+HCOO]- 496.08200 214.2
[M+CH3COO]- 510.09765 230.6
[M+Na-2H]- 472.05847 207.0
[M]+ 451.08325 204.2
[M]- 451.08435 204.2
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

patents stripe