CID 3246023

C.i. mordant black 11

Structural Information

Molecular Formula
C20H13N3O7S
SMILES
C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C4C=CC(=CC4=C(C=C3O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)
InChIKey
GDHWAXDSTKHEAZ-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

78
References

1535
Patents

439.04742 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05470 191.7
[M+Na]+ 462.03664 205.9
[M+NH4]+ 457.08124 197.4
[M+K]+ 478.01058 201.1
[M-H]- 438.04014 197.1
[M+Na-2H]- 460.02209 199.4
[M]+ 439.04687 195.6
[M]- 439.04797 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe