CID 171946

67875-08-5

Structural Information

Molecular Formula
C23H18N4O8S2
SMILES
C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C23H18N4O8S2/c24-17-8-6-14-10-16(36(30,31)32)12-19(28)21(14)22(17)27-26-15-7-9-18(20(11-15)37(33,34)35)25-23(29)13-4-2-1-3-5-13/h1-12,28H,24H2,(H,25,29)(H,30,31,32)(H,33,34,35)
InChIKey
QNPNUMLUSYDUHI-UHFFFAOYSA-N
Compound name
6-amino-5-[(4-benzamido-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.0566 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.06388 214.6
[M+Na]+ 565.04582 222.9
[M+NH4]+ 560.09042 217.0
[M+K]+ 581.01976 217.2
[M-H]- 541.04932 218.1
[M+Na-2H]- 563.03127 221.8
[M]+ 542.05605 217.2
[M]- 542.05715 217.2
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.