CID 166153

70865-27-9

Structural Information

Molecular Formula
C21H16Cl2N6O8S2
SMILES
CN(C1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=C(C=C(C=C3)OC)S(=O)(=O)O)O)C4=NC(=NC(=N4)Cl)Cl
InChI
InChI=1S/C21H16Cl2N6O8S2/c1-29(21-25-19(22)24-20(23)26-21)11-4-3-10-7-16(39(34,35)36)17(18(30)13(10)8-11)28-27-14-6-5-12(37-2)9-15(14)38(31,32)33/h3-9,30H,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKey
UUGKXDOFUYJCQB-UHFFFAOYSA-N
Compound name
6-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

613.9848 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.99208 232.6
[M+Na]+ 636.97402 244.7
[M+NH4]+ 632.01862 234.6
[M+K]+ 652.94796 237.7
[M-H]- 612.97752 235.1
[M+Na-2H]- 634.95947 239.0
[M]+ 613.98425 236.2
[M]- 613.98535 236.2
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