CID 80841

Dtxsid30884299

Structural Information

Molecular Formula
C25H20N4O8S2
SMILES
CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)OS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H20N4O8S2/c1-17-15-20(11-14-24(17)37-39(35,36)22-5-3-2-4-6-22)28-27-19-9-7-18(8-10-19)26-23-13-12-21(29(30)31)16-25(23)38(32,33)34/h2-16,26H,1H3,(H,32,33,34)
InChIKey
JUGIEUBEHQXITL-UHFFFAOYSA-N
Compound name
2-[4-[[4-(benzenesulfonyloxy)-3-methylphenyl]diazenyl]anilino]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

82
Patents

568.07227 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.07955 226.5
[M+Na]+ 591.06149 228.4
[M-H]- 567.06499 238.4
[M+NH4]+ 586.10609 227.5
[M+K]+ 607.03543 219.1
[M+H-H2O]+ 551.06953 218.1
[M+HCOO]- 613.07047 242.0
[M+CH3COO]- 627.08612 247.5
[M+Na-2H]- 589.04694 237.6
[M]+ 568.07172 228.2
[M]- 568.07282 228.2
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.