CID 136160652

Einecs 279-785-9

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 231.0
[M+Na]+ 705.99996 237.2
[M+NH4]+ 701.04456 229.5
[M+K]+ 721.97390 177.0
[M-H]- 682.00346 232.0
[M+Na-2H]- 703.98541 195.9
[M]+ 683.01019 232.4
[M]- 683.01129 232.4
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.