CID 163276

94021-17-7

Structural Information

Molecular Formula
C27H20Cl2N8O9S3
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)Cl)Cl)S(=O)(=O)O
InChI
InChI=1S/C27H20Cl2N8O9S3/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)(H,30,31,32,33)
InChIKey
YYMOTGDYOPIKIR-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(4,6-dichloro-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

19
Patents

765.98926 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.99654 226.6
[M+Na]+ 788.97848 240.3
[M-H]- 764.98198 226.1
[M+NH4]+ 784.02308 232.2
[M+K]+ 804.95242 224.0
[M+H-H2O]+ 748.98652 212.8
[M+HCOO]- 810.98746 234.0
[M+CH3COO]- 825.00311 287.2
[M+Na-2H]- 786.96393 246.7
[M]+ 765.98871 263.7
[M]- 765.98981 263.7
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