CID 135434266

2-[2-({[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl}amino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H13Cl3N4O9S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)OC4=C(C=C(C=C4)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C23H13Cl3N4O9S/c24-13-7-10(30(35)36)5-6-17(13)39-20-14(25)8-11(9-15(20)26)40(37,38)29-16-4-2-1-3-12(16)21-27-18(23(33)34)19(31)22(32)28-21/h1-9,29,31H,(H,33,34)(H,27,28,32)
InChIKey
HBJSXTGQXHCNNT-UHFFFAOYSA-N
Compound name
2-[2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.9469 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.95418 221.9
[M+Na]+ 648.93612 226.6
[M-H]- 624.93962 227.9
[M+NH4]+ 643.98072 219.2
[M+K]+ 664.91006 218.4
[M+H-H2O]+ 608.94416 218.0
[M+HCOO]- 670.94510 220.2
[M+CH3COO]- 684.96075 245.0
[M+Na-2H]- 646.92157 225.7
[M]+ 625.94635 227.4
[M]- 625.94745 227.4
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.