CID 435874

Nsc378139

Structural Information

Molecular Formula
C23H12Cl2N4O5
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)Cl)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O
InChI
InChI=1S/C23H12Cl2N4O5/c24-21-27-22(25)29-23(28-21)26-10-1-4-13(16(7-10)20(32)33)19-14-5-2-11(30)8-17(14)34-18-9-12(31)3-6-15(18)19/h1-9,30H,(H,32,33)(H,26,27,28,29)
InChIKey
XUKNSVZRTGCRPH-UHFFFAOYSA-N
Compound name
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

494.01846 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.02574 209.8
[M+Na]+ 517.00768 221.5
[M-H]- 493.01118 216.0
[M+NH4]+ 512.05228 213.0
[M+K]+ 532.98162 215.2
[M+H-H2O]+ 477.01572 198.3
[M+HCOO]- 539.01666 214.8
[M+CH3COO]- 553.03231 217.3
[M+Na-2H]- 514.99313 214.1
[M]+ 494.01791 216.7
[M]- 494.01901 216.7
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.