CID 160062

73287-61-3

Structural Information

Molecular Formula
C27H22ClN7O10S3
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)N(C)C5=CC=CC=C5)O)S(=O)(=O)O
InChI
InChI=1S/C27H22ClN7O10S3/c1-14-8-9-18(20(10-14)47(40,41)42)33-34-23-21(48(43,44)45)12-15-11-17(46(37,38)39)13-19(22(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)16-6-4-3-5-7-16/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)
InChIKey
RUYHWXYGLUTLJB-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

99
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 224.4
[M+Na]+ 758.01712 231.8
[M+NH4]+ 753.06172 228.8
[M+K]+ 773.99106 230.4
[M-H]- 734.02062 223.0
[M+Na-2H]- 756.00257 248.2
[M]+ 735.02735 226.9
[M]- 735.02845 226.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe