CID 487296

5-nitro-8-[(2-nitrophenyl)sulfonyl]quinoline

Structural Information

Molecular Formula
C15H9N3O6S
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)C2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
InChI
InChI=1S/C15H9N3O6S/c19-17(20)11-7-8-14(15-10(11)4-3-9-16-15)25(23,24)13-6-2-1-5-12(13)18(21)22/h1-9H
InChIKey
XMCDBKRBTSKKSR-UHFFFAOYSA-N
Compound name
5-nitro-8-(2-nitrophenyl)sulfonylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.0212 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.02848 176.5
[M+Na]+ 382.01042 181.6
[M-H]- 358.01392 182.8
[M+NH4]+ 377.05502 185.9
[M+K]+ 397.98436 169.1
[M+H-H2O]+ 342.01846 176.1
[M+HCOO]- 404.01940 193.6
[M+CH3COO]- 418.03505 198.9
[M+Na-2H]- 379.99587 187.8
[M]+ 359.02065 174.7
[M]- 359.02175 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.