CID 170715

42986-15-2

Structural Information

Molecular Formula
C21H18N4O8S2
SMILES
CNC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H18N4O8S2/c1-22-16-7-9-17(10-8-16)23-24-18-6-4-14(20(12-18)34(28,29)30)2-3-15-5-11-19(25(26)27)13-21(15)35(31,32)33/h2-13,22H,1H3,(H,28,29,30)(H,31,32,33)
InChIKey
TVQLAFZNHARCJW-UHFFFAOYSA-N
Compound name
5-[[4-(methylamino)phenyl]diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

518.0566 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.06388 207.7
[M+Na]+ 541.04582 216.8
[M+NH4]+ 536.09042 210.1
[M+K]+ 557.01976 212.6
[M-H]- 517.04932 211.8
[M+Na-2H]- 539.03127 215.1
[M]+ 518.05605 210.5
[M]- 518.05715 210.5
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