CID 487267

8-(2-methylphenylthio)-5-nitroquinoline

Structural Information

Molecular Formula
C16H12N2O2S
SMILES
CC1=CC=CC=C1SC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
InChI
InChI=1S/C16H12N2O2S/c1-11-5-2-3-7-14(11)21-15-9-8-13(18(19)20)12-6-4-10-17-16(12)15/h2-10H,1H3
InChIKey
SRCKDYSBKXJGSW-UHFFFAOYSA-N
Compound name
8-(2-methylphenyl)sulfanyl-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.06195 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06923 163.6
[M+Na]+ 319.05117 171.6
[M-H]- 295.05467 170.2
[M+NH4]+ 314.09577 178.1
[M+K]+ 335.02511 161.9
[M+H-H2O]+ 279.05921 159.6
[M+HCOO]- 341.06015 181.6
[M+CH3COO]- 355.07580 197.1
[M+Na-2H]- 317.03662 170.4
[M]+ 296.06140 164.3
[M]- 296.06250 164.3
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.