CID 5744245

94094-80-1

Structural Information

Molecular Formula
C12H9N3O8S
SMILES
C1=CC(=CC=C1NC2=C(C(=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C12H9N3O8S/c16-8-3-1-7(2-4-8)13-9-5-6-10(14(17)18)12(24(21,22)23)11(9)15(19)20/h1-6,13,16H,(H,21,22,23)
InChIKey
YFPQLLJMKAPUQU-UHFFFAOYSA-N
Compound name
3-(4-hydroxyanilino)-2,6-dinitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.01105 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.018326 169.2
[M+Na]+ 378.000268 172.9
[M-H]- 354.003774 173.3
[M+NH4]+ 373.044873 177.5
[M+K]+ 393.974208 160.8
[M+H-H2O]+ 338.008310 169.7
[M+HCOO]- 400.009251 187.0
[M+CH3COO]- 414.024901 194.4
[M+Na-2H]- 375.985716 178.7
[M]+ 355.01050142 165.8
[M]- 355.01159858 165.8
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.