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
2
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 213.4
[M+Na]+ 541.04582 215.9
[M-H]- 517.04932 221.4
[M+NH4]+ 536.09042 216.4
[M+K]+ 557.01976 205.5
[M+H-H2O]+ 501.05386 206.7
[M+HCOO]- 563.05480 227.7
[M+CH3COO]- 577.07045 236.2
[M+Na-2H]- 539.03127 223.2
[M]+ 518.05605 214.1
[M]- 518.05715 214.1
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

patents stripe