CID 3022963

93940-11-5

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
1
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]+ 399.07576 185.5
[M+Na]+ 421.05770 189.9
[M-H]- 397.06120 196.2
[M+NH4]+ 416.10230 194.5
[M+K]+ 437.03164 181.3
[M+H-H2O]+ 381.06574 179.2
[M+HCOO]- 443.06668 208.9
[M+CH3COO]- 457.08233 219.4
[M+Na-2H]- 419.04315 195.1
[M]+ 398.06793 185.4
[M]- 398.06903 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.