CID 104503

53460-02-9

Structural Information

Molecular Formula
C34H35ClN6O8S2
SMILES
CCCCCCCCCC1=CC=C(C=C1)OC2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5)S(=O)(=O)O)Cl
InChI
InChI=1S/C34H35ClN6O8S2/c1-2-3-4-5-6-7-9-12-22-15-17-25(18-16-22)49-34-38-32(35)37-33(39-34)36-27-21-26(50(43,44)45)19-23-20-28(51(46,47)48)30(31(42)29(23)27)41-40-24-13-10-8-11-14-24/h8,10-11,13-21,42H,2-7,9,12H2,1H3,(H,43,44,45)(H,46,47,48)(H,36,37,38,39)
InChIKey
BUMVIGLKISJXLT-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.1646 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.17188 263.1
[M+Na]+ 777.15382 266.0
[M-H]- 753.15732 269.7
[M+NH4]+ 772.19842 255.5
[M+K]+ 793.12776 259.4
[M+H-H2O]+ 737.16186 251.2
[M+HCOO]- 799.16280 264.9
[M+CH3COO]- 813.17845 284.5
[M+Na-2H]- 775.13927 271.0
[M]+ 754.16405 273.3
[M]- 754.16515 273.3
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.