CID 3020586

85252-31-9

Structural Information

Molecular Formula
C18H14N4O5S
SMILES
C1=CC=C(C=C1)N(C2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H14N4O5S/c23-22(24)21(16-4-2-1-3-5-16)17-10-6-14(7-11-17)19-20-15-8-12-18(13-9-15)28(25,26)27/h1-13H,(H,25,26,27)
InChIKey
TYCWUWUHPUSBGR-UHFFFAOYSA-N
Compound name
4-[[4-(N-nitroanilino)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

398.06848 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.075756 185.8
[M+Na]+ 421.057698 189.6
[M-H]- 397.061204 197.6
[M+NH4]+ 416.102303 195.1
[M+K]+ 437.031638 182.3
[M+H-H2O]+ 381.065740 179.3
[M+HCOO]- 443.066681 209.8
[M+CH3COO]- 457.082331 221.3
[M+Na-2H]- 419.043146 195.4
[M]+ 398.06793142 186.6
[M]- 398.06902858 186.6
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.