CID 85426

16452-06-5

Structural Information

Molecular Formula
C17H15N3O8S2
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H15N3O8S2/c1-28-11-3-5-13(14(8-11)29(22,23)24)19-20-16-15(30(25,26)27)7-9-6-10(18)2-4-12(9)17(16)21/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKey
ZPRUFNWBYQKDGT-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

76
Patents

453.03006 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.03734 197.6
[M+Na]+ 476.01928 205.9
[M+NH4]+ 471.06388 200.7
[M+K]+ 491.99322 200.5
[M-H]- 452.02278 198.7
[M+Na-2H]- 474.00473 202.1
[M]+ 453.02951 199.6
[M]- 453.03061 199.6
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