CID 136160652

Cuprate(3-), (2-((((3-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-hydroxy-5-sulfophenyl)azo)phenylmethyl)azo)-5-sulfobenzoato(5-))-, trisodium

Structural Information

Molecular Formula
C24H16ClF2N7O9S2
SMILES
C1=CC=C(C=C1)C(N=NC2=C(C=C(C=C2)S(=O)(=O)O)C(=O)O)N=NC3=CC(=CC(=C3O)NC4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O
InChI
InChI=1S/C24H16ClF2N7O9S2/c25-18-20(26)29-24(27)30-22(18)28-16-9-13(45(41,42)43)10-17(19(16)35)32-34-21(11-4-2-1-3-5-11)33-31-15-7-6-12(44(38,39)40)8-14(15)23(36)37/h1-10,21,35H,(H,36,37)(H,28,29,30)(H,38,39,40)(H,41,42,43)
InChIKey
XVJLKNSTIBVJLF-UHFFFAOYSA-N
Compound name
2-[[[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.01074 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.01802 239.7
[M+Na]+ 705.99996 243.9
[M-H]- 682.00346 246.9
[M+NH4]+ 701.04456 234.9
[M+K]+ 721.97390 239.4
[M+H-H2O]+ 666.00800 227.6
[M+HCOO]- 728.00894 245.8
[M+CH3COO]- 742.02459 277.2
[M+Na-2H]- 703.98541 256.8
[M]+ 683.01019 269.6
[M]- 683.01129 269.6
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.