CID 175050

72379-43-2

Structural Information

Molecular Formula
C20H13ClF2N6O7S2
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C(C=C(C=C3)NC4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O)O)N
InChI
InChI=1S/C20H13ClF2N6O7S2/c21-15-18(22)26-20(23)27-19(15)25-10-3-4-12(13(7-10)37(31,32)33)28-29-16-14(38(34,35)36)5-8-1-2-9(24)6-11(8)17(16)30/h1-7,30H,24H2,(H,25,26,27)(H,31,32,33)(H,34,35,36)
InChIKey
HDUQAQWYOKCOPE-UHFFFAOYSA-N
Compound name
6-amino-3-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

585.9944 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.00168 218.0
[M+Na]+ 608.98362 226.6
[M+NH4]+ 604.02822 218.9
[M+K]+ 624.95756 221.1
[M-H]- 584.98712 218.4
[M+Na-2H]- 606.96907 223.1
[M]+ 585.99385 219.9
[M]- 585.99495 219.9
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.