CID 110566

Einecs 271-465-7

Structural Information

Molecular Formula
C16H13N3O8S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1N)S(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)O)O
InChI
InChI=1S/C16H13N3O8S2/c17-9-1-3-11-8(5-9)6-14(29(25,26)27)15(16(11)21)19-18-12-7-10(28(22,23)24)2-4-13(12)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)
InChIKey
ZBILXVWKWMKHEA-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

439.0144 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.02168 192.9
[M+Na]+ 462.00362 200.9
[M+NH4]+ 457.04822 195.8
[M+K]+ 477.97756 196.1
[M-H]- 438.00712 193.5
[M+Na-2H]- 459.98907 197.1
[M]+ 439.01385 194.7
[M]- 439.01495 194.7
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