CID 3022963

93982-24-2

Structural Information

Molecular Formula
C18H14N4O5S
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)[N+](=O)[O-])NN=NC3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C18H14N4O5S/c23-22(24)17-9-3-14(4-10-17)13-1-5-15(6-2-13)19-21-20-16-7-11-18(12-8-16)28(25,26)27/h1-12H,(H,19,20)(H,25,26,27)
InChIKey
IPLYAPIYHAUZLV-UHFFFAOYSA-N
Compound name
4-[[4-(4-nitrophenyl)anilino]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

398.06848 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.075756 185.5
[M+Na]+ 421.057698 189.9
[M-H]- 397.061204 196.2
[M+NH4]+ 416.102303 194.5
[M+K]+ 437.031638 181.3
[M+H-H2O]+ 381.065740 179.2
[M+HCOO]- 443.066681 208.9
[M+CH3COO]- 457.082331 219.4
[M+Na-2H]- 419.043146 195.1
[M]+ 398.06793142 185.4
[M]- 398.06902858 185.4
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.