CID 160060

69571-19-3

Structural Information

Molecular Formula
C26H20ClN7O10S3
SMILES
CN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C26H20ClN7O10S3/c1-34(15-7-3-2-4-8-15)26-30-24(27)29-25(31-26)28-18-13-16(45(36,37)38)11-14-12-20(47(42,43)44)22(23(35)21(14)18)33-32-17-9-5-6-10-19(17)46(39,40)41/h2-13,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,28,29,30,31)
InChIKey
RSCFBSYAPQOCQT-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

501
Patents

721.0122 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.01948 222.1
[M+Na]+ 744.00142 229.6
[M+NH4]+ 739.04602 226.6
[M+K]+ 759.97536 228.1
[M-H]- 720.00492 220.8
[M+Na-2H]- 741.98687 245.7
[M]+ 721.01165 224.6
[M]- 721.01275 224.6
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

patents stripe