CID 487294

8-[(2-methylphenyl)sulfonyl]-5-nitroquinoline

Structural Information

Molecular Formula
C16H12N2O4S
SMILES
CC1=CC=CC=C1S(=O)(=O)C2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
InChI
InChI=1S/C16H12N2O4S/c1-11-5-2-3-7-14(11)23(21,22)15-9-8-13(18(19)20)12-6-4-10-17-16(12)15/h2-10H,1H3
InChIKey
KPAAOGXQWOGXOV-UHFFFAOYSA-N
Compound name
8-(2-methylphenyl)sulfonyl-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0518 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05908 171.2
[M+Na]+ 351.04102 179.2
[M-H]- 327.04452 178.0
[M+NH4]+ 346.08562 184.0
[M+K]+ 367.01496 170.1
[M+H-H2O]+ 311.04906 167.2
[M+HCOO]- 373.05000 188.2
[M+CH3COO]- 387.06565 199.8
[M+Na-2H]- 349.02647 179.6
[M]+ 328.05125 172.5
[M]- 328.05235 172.5
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.