CID 12152168

Einecs 303-153-4

Structural Information

Molecular Formula
C28H22ClN9O12S4
SMILES
C=CS(=O)(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N
InChI
InChI=1S/C28H22ClN9O12S4/c1-2-51(40,41)17-6-3-15(4-7-17)31-27-34-25(29)35-28(36-27)32-16-5-8-20(21(11-16)33-26(30)39)37-38-22-13-19-14(10-24(22)54(48,49)50)9-18(52(42,43)44)12-23(19)53(45,46)47/h2-13H,1H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,31,32,34,35,36)
InChIKey
ZEAIZYCPBNNSBA-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

838.9959 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.00318 230.9
[M+Na]+ 861.98512 239.4
[M+NH4]+ 857.02972 236.6
[M+K]+ 877.95906 237.1
[M-H]- 837.98862 231.0
[M+Na-2H]- 859.97057 257.5
[M]+ 838.99535 234.8
[M]- 838.99645 234.8
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