CID 85630

16893-49-5

Structural Information

Molecular Formula
C19H14ClN7O10S3
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)N)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C19H14ClN7O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H3,21,22,23,24,25)
InChIKey
NURBNRFNNUIGIY-UHFFFAOYSA-N
Compound name
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

65
Patents

630.9653 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.97258 202.4
[M+Na]+ 653.95452 209.4
[M+NH4]+ 648.99912 206.3
[M+K]+ 669.92846 208.0
[M-H]- 629.95802 199.9
[M+Na-2H]- 651.93997 224.8
[M]+ 630.96475 204.1
[M]- 630.96585 204.1
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

patents stripe