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]+ 840.003176 247.0
[M+Na]+ 861.985118 260.1
[M-H]- 837.988624 247.8
[M+NH4]+ 857.029723 252.8
[M+K]+ 877.959058 245.3
[M+H-H2O]+ 821.993160 233.2
[M+HCOO]- 883.994101 254.0
[M+CH3COO]- 898.009751 257.0
[M+Na-2H]- 859.970566 267.0
[M]+ 838.99535142 286.8
[M]- 838.99644858 286.8
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