CID 154734409

Dtxsid601015101

Structural Information

Molecular Formula
C20H12ClF2N5O11S3
SMILES
C1=CC(=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)NC4=C(C(=NC(=N4)F)F)Cl
InChI
InChI=1S/C20H12ClF2N5O11S3/c21-14-18(22)25-20(23)26-19(14)24-9-2-1-3-10(16(9)29)27-28-15-12(42(37,38)39)5-7-4-8(40(31,32)33)6-11(41(34,35)36)13(7)17(15)30/h1-6,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
RZAGFOXIYXATLR-UHFFFAOYSA-N
Compound name
7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-hydroxyphenyl]diazenyl]-8-hydroxynaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

666.9352 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.94248 162.9
[M+Na]+ 689.92442 169.6
[M+NH4]+ 684.96902 167.0
[M+K]+ 705.89836 172.2
[M-H]- 665.92792 160.7
[M+Na-2H]- 687.90987 188.9
[M]+ 666.93465 164.3
[M]- 666.93575 164.3
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.