CID 136146413

Dtxsid101341109

Structural Information

Molecular Formula
C26H18ClN7O9S2
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)O)Cl)S(=O)(=O)O
InChI
InChI=1S/C26H18ClN7O9S2/c27-24-30-25(28-14-4-3-5-16(12-14)44(38,39)40)32-26(31-24)29-15-8-9-17-13(10-15)11-20(45(41,42)43)21(22(17)35)34-33-19-7-2-1-6-18(19)23(36)37/h1-12,35H,(H,36,37)(H,38,39,40)(H,41,42,43)(H2,28,29,30,31,32)
InChIKey
YURLHDBKNPATPW-UHFFFAOYSA-N
Compound name
2-[[6-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

671.0296 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.03688 234.8
[M+Na]+ 694.01882 236.8
[M-H]- 670.02232 223.2
[M+NH4]+ 689.06342 229.3
[M+K]+ 709.99276 234.6
[M+H-H2O]+ 654.02686 225.3
[M+HCOO]- 716.02780 231.6
[M+CH3COO]- 730.04345 270.5
[M+Na-2H]- 692.00427 243.2
[M]+ 671.02905 259.3
[M]- 671.03015 259.3
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.