CID 135850418

Einecs 276-648-5

Structural Information

Molecular Formula
C27H22ClN7O12S2
SMILES
CCOCCOC1=NC(=NC(=N1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C5C=CC(=CC5=C(C=C4O)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O)Cl
InChI
InChI=1S/C27H22ClN7O12S2/c1-2-46-7-8-47-27-31-25(28)30-26(32-27)29-14-3-5-16-13(9-14)10-21(49(43,44)45)23(24(16)37)34-33-22-17-6-4-15(35(38)39)11-18(17)20(12-19(22)36)48(40,41)42/h3-6,9-12,36-37H,2,7-8H2,1H3,(H,40,41,42)(H,43,44,45)(H,29,30,31,32)
InChIKey
QCJQYOOCWMRUBJ-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.04565 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.05293 220.5
[M+Na]+ 758.03487 227.4
[M+NH4]+ 753.07947 225.0
[M+K]+ 774.00881 226.9
[M-H]- 734.03837 219.4
[M+Na-2H]- 756.02032 244.5
[M]+ 735.04510 223.0
[M]- 735.04620 223.0
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

No patent data available for this compound.