CID 459718

6-methylsulfonyl-8-nitro-quinoline

Structural Information

Molecular Formula
C10H8N2O4S
SMILES
CS(=O)(=O)C1=CC(=C2C(=C1)C=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O4S/c1-17(15,16)8-5-7-3-2-4-11-10(7)9(6-8)12(13)14/h2-6H,1H3
InChIKey
PZGXAAZFOMUUEK-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-8-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.02048 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02776 148.6
[M+Na]+ 275.00970 157.6
[M-H]- 251.01320 152.6
[M+NH4]+ 270.05430 165.0
[M+K]+ 290.98364 150.1
[M+H-H2O]+ 235.01774 146.6
[M+HCOO]- 297.01868 166.4
[M+CH3COO]- 311.03433 184.4
[M+Na-2H]- 272.99515 158.1
[M]+ 252.01993 150.2
[M]- 252.02103 150.2
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.