CID 135755742

93941-04-9

Structural Information

Molecular Formula
C26H20ClN7O10S3
SMILES
CC1=CC=CC=C1NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H20ClN7O10S3/c1-13-6-2-3-7-16(13)28-25-30-24(27)31-26(32-25)29-18-12-15(45(36,37)38)10-14-11-20(47(42,43)44)22(23(35)21(14)18)34-33-17-8-4-5-9-19(17)46(39,40)41/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)
InChIKey
RGYRTBCWFPJLQZ-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(2-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
1
Annotation Hits

0
References

14
Patents

721.0122 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.01948 221.6
[M+Na]+ 744.00142 228.9
[M+NH4]+ 739.04602 225.9
[M+K]+ 759.97536 227.6
[M-H]- 720.00492 220.0
[M+Na-2H]- 741.98687 244.7
[M]+ 721.01165 223.9
[M]- 721.01275 223.9
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