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 226.1
[M+Na]+ 758.03487 237.4
[M-H]- 734.03837 225.6
[M+NH4]+ 753.07947 231.7
[M+K]+ 774.00881 223.4
[M+H-H2O]+ 718.04291 213.3
[M+HCOO]- 780.04385 233.5
[M+CH3COO]- 794.05950 273.0
[M+Na-2H]- 756.02032 251.4
[M]+ 735.04510 269.3
[M]- 735.04620 269.3
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.