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 247.0
[M+Na]+ 861.98512 260.1
[M-H]- 837.98862 247.8
[M+NH4]+ 857.02972 252.8
[M+K]+ 877.95906 245.3
[M+H-H2O]+ 821.99316 233.2
[M+HCOO]- 883.99410 254.0
[M+CH3COO]- 898.00975 257.0
[M+Na-2H]- 859.97057 267.0
[M]+ 838.99535 286.8
[M]- 838.99645 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