CID 116646

64640-25-1

Structural Information

Molecular Formula
C25H17ClN6O7S2
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C25H17ClN6O7S2/c26-24-28-23(14-7-3-1-4-8-14)29-25(30-24)27-18-13-17(40(34,35)36)11-15-12-19(41(37,38)39)21(22(33)20(15)18)32-31-16-9-5-2-6-10-16/h1-13,33H,(H,34,35,36)(H,37,38,39)(H,27,28,29,30)
InChIKey
JWGYIPTWNOACHC-UHFFFAOYSA-N
Compound name
5-[(4-chloro-6-phenyl-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

612.0289 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.03618 230.6
[M+Na]+ 635.01812 238.1
[M-H]- 611.02162 238.9
[M+NH4]+ 630.06272 228.8
[M+K]+ 650.99206 231.1
[M+H-H2O]+ 595.02616 220.6
[M+HCOO]- 657.02710 235.3
[M+CH3COO]- 671.04275 235.5
[M+Na-2H]- 633.00357 241.4
[M]+ 612.02835 237.1
[M]- 612.02945 237.1
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.