CID 172486

Einecs 274-416-8

Structural Information

Molecular Formula
C22H19ClN6O9S2
SMILES
CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C=C(C=C3)OC)S(=O)(=O)O)S(=O)(=O)O)C4=NC(=NC(=N4)Cl)OC
InChI
InChI=1S/C22H19ClN6O9S2/c1-29(21-24-20(23)25-22(26-21)38-3)12-4-6-14-11(8-12)9-17(40(34,35)36)18(19(14)30)28-27-15-7-5-13(37-2)10-16(15)39(31,32)33/h4-10,30H,1-3H3,(H,31,32,33)(H,34,35,36)
InChIKey
MRKZBAAWZVDWFP-UHFFFAOYSA-N
Compound name
7-[(4-chloro-6-methoxy-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
1
Annotation Hits

0
References

0
Patents

610.03436 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.04164 229.5
[M+Na]+ 633.02358 236.2
[M-H]- 609.02708 236.5
[M+NH4]+ 628.06818 228.6
[M+K]+ 648.99752 232.8
[M+H-H2O]+ 593.03162 220.2
[M+HCOO]- 655.03256 234.3
[M+CH3COO]- 669.04821 261.3
[M+Na-2H]- 631.00903 238.7
[M]+ 610.03381 241.3
[M]- 610.03491 241.3
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.