CID 80358

2-naphthalenesulfonic acid, 7-(acetylamino)-3-(2-(4-(acetylamino)phenyl)diazenyl)-4-hydroxy-, sodium salt (1:1)

Structural Information

Molecular Formula
C20H18N4O6S
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C)S(=O)(=O)O
InChI
InChI=1S/C20H18N4O6S/c1-11(25)21-14-3-5-15(6-4-14)23-24-19-18(31(28,29)30)10-13-9-16(22-12(2)26)7-8-17(13)20(19)27/h3-10,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)
InChIKey
CECGUGFIJCQUOO-UHFFFAOYSA-N
Compound name
7-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

442.0947 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10198 198.0
[M+Na]+ 465.08392 203.5
[M-H]- 441.08742 205.4
[M+NH4]+ 460.12852 206.8
[M+K]+ 481.05786 200.4
[M+H-H2O]+ 425.09196 188.8
[M+HCOO]- 487.09290 216.7
[M+CH3COO]- 501.10855 238.3
[M+Na-2H]- 463.06937 203.2
[M]+ 442.09415 202.1
[M]- 442.09525 202.1
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

No patent data available for this compound.