CID 166095

Einecs 274-352-0

Structural Information

Molecular Formula
C29H20ClN9O12S4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)NC3=NC(=NC(=N3)N)Cl)N=NC4=C5C=CC(=CC5=C(C=C4)N=NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H20ClN9O12S4/c30-27-33-28(31)35-29(34-27)32-22-10-9-20(17-2-1-3-25(26(17)22)55(49,50)51)37-36-19-7-8-21(18-12-14(52(40,41)42)4-6-16(18)19)38-39-23-13-15(53(43,44)45)5-11-24(23)54(46,47)48/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35)
InChIKey
WXROZMJLRUHOLU-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

848.9803 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.98758 251.8
[M+Na]+ 871.96952 266.2
[M-H]- 847.97302 252.7
[M+NH4]+ 867.01412 258.1
[M+K]+ 887.94346 250.9
[M+H-H2O]+ 831.97756 238.7
[M+HCOO]- 893.97850 259.2
[M+CH3COO]- 907.99415 262.2
[M+Na-2H]- 869.95497 270.2
[M]+ 848.97975 293.4
[M]- 848.98085 293.4
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