CID 109820

68227-40-7

Structural Information

Molecular Formula
C22H16N4O5S
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC(=CC=C4)[N+](=O)[O-])C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C22H16N4O5S/c27-26(28)17-9-4-8-16(14-17)24-25-19-12-13-20(23-15-6-2-1-3-7-15)22-18(19)10-5-11-21(22)32(29,30)31/h1-14,23H,(H,29,30,31)
InChIKey
NGVJIWMQQIMTJR-UHFFFAOYSA-N
Compound name
8-anilino-5-[(3-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.08414 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09142 197.3
[M+Na]+ 471.07336 201.6
[M-H]- 447.07686 208.4
[M+NH4]+ 466.11796 205.0
[M+K]+ 487.04730 192.5
[M+H-H2O]+ 431.08140 190.5
[M+HCOO]- 493.08234 218.8
[M+CH3COO]- 507.09799 230.4
[M+Na-2H]- 469.05881 208.2
[M]+ 448.08359 197.8
[M]- 448.08469 197.8
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.