CID 166334

72829-25-5

Structural Information

Molecular Formula
C27H22ClN7O10S3
SMILES
CCN(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/C27H22ClN7O10S3/c1-2-35(16-8-4-3-5-9-16)27-31-25(28)30-26(32-27)29-19-14-17(46(37,38)39)12-15-13-21(48(43,44)45)23(24(36)22(15)19)34-33-18-10-6-7-11-20(18)47(40,41)42/h3-14,36H,2H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)
InChIKey
KTCBIBVSRIRNAG-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(N-ethylanilino)-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

0
References

44
Patents

735.0279 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.03518 225.0
[M+Na]+ 758.01712 232.5
[M+NH4]+ 753.06172 229.5
[M+K]+ 773.99106 230.8
[M-H]- 734.02062 223.7
[M+Na-2H]- 756.00257 248.6
[M]+ 735.02735 227.5
[M]- 735.02845 227.5
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