CID 175060

Einecs 276-660-0

Structural Information

Molecular Formula
C20H11Cl4N5O8S2
SMILES
C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=C(C(=NC(=N4)Cl)Cl)Cl)O)O
InChI
InChI=1S/C20H11Cl4N5O8S2/c21-8-1-2-12(30)10(5-8)28-29-16-13(39(35,36)37)4-7-3-9(38(32,33)34)6-11(14(7)17(16)31)25-19-15(22)18(23)26-20(24)27-19/h1-6,30-31H,(H,25,26,27)(H,32,33,34)(H,35,36,37)
InChIKey
KYBFYYDMIWGGPT-UHFFFAOYSA-N
Compound name
3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4-hydroxy-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.8803 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.88758 221.0
[M+Na]+ 675.86952 228.9
[M-H]- 651.87302 225.4
[M+NH4]+ 670.91412 221.2
[M+K]+ 691.84346 225.5
[M+H-H2O]+ 635.87756 216.8
[M+HCOO]- 697.87850 212.1
[M+CH3COO]- 711.89415 258.4
[M+Na-2H]- 673.85497 227.0
[M]+ 652.87975 230.1
[M]- 652.88085 230.1
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.