CID 172483

70210-13-8

Structural Information

Molecular Formula
C27H22ClN9O9S3
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)C)N=NC3=C4C=CC=C(C4=C(C=C3)NC5=NC(=NC(=N5)N)Cl)S(=O)(=O)O
InChI
InChI=1S/C27H22ClN9O9S3/c1-13-11-20(36-37-21-12-15(47(38,39)40)6-9-22(21)48(41,42)43)14(2)10-19(13)35-34-17-7-8-18(30-27-32-25(28)31-26(29)33-27)24-16(17)4-3-5-23(24)49(44,45)46/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H3,29,30,31,32,33)
InChIKey
QFGRYMRXLSEGSS-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

161
Patents

747.0391 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.04638 242.2
[M+Na]+ 770.02832 255.3
[M-H]- 746.03182 241.2
[M+NH4]+ 765.07292 247.5
[M+K]+ 786.00226 240.4
[M+H-H2O]+ 730.03636 227.5
[M+HCOO]- 792.03730 248.9
[M+CH3COO]- 806.05295 252.3
[M+Na-2H]- 768.01377 262.4
[M]+ 747.03855 281.0
[M]- 747.03965 281.0
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