CID 364458

Diazacrone

Structural Information

Molecular Formula
C26H19N5O6S
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)NC5=NC=CC=N5
InChI
InChI=1S/C26H19N5O6S/c32-22(29-16-9-11-17(12-10-16)38(35,36)31-26-27-13-4-14-28-26)15-37-25(34)20-7-3-6-19-23(20)30-21-8-2-1-5-18(21)24(19)33/h1-14H,15H2,(H,29,32)(H,30,33)(H,27,28,31)
InChIKey
HXRDMECOXWSAOR-UHFFFAOYSA-N
Compound name
[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 9-oxo-10H-acridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

529.1056 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.11288 217.3
[M+Na]+ 552.09482 223.6
[M-H]- 528.09832 223.4
[M+NH4]+ 547.13942 218.3
[M+K]+ 568.06876 217.3
[M+H-H2O]+ 512.10286 205.6
[M+HCOO]- 574.10380 229.0
[M+CH3COO]- 588.11945 223.0
[M+Na-2H]- 550.08027 226.5
[M]+ 529.10505 221.2
[M]- 529.10615 221.2
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

No patent data available for this compound.