CID 459717

6-(p-chlorophenylmercapto)-5-nitroquinoline

Structural Information

Molecular Formula
C15H9ClN2O2S
SMILES
C1=CC2=C(C=CC(=C2[N+](=O)[O-])SC3=CC=C(C=C3)Cl)N=C1
InChI
InChI=1S/C15H9ClN2O2S/c16-10-3-5-11(6-4-10)21-14-8-7-13-12(2-1-9-17-13)15(14)18(19)20/h1-9H
InChIKey
CEEAGMLGUQOGRD-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)sulfanyl-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.00732 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.01460 165.6
[M+Na]+ 338.99654 174.3
[M-H]- 315.00004 171.9
[M+NH4]+ 334.04114 180.1
[M+K]+ 354.97048 163.7
[M+H-H2O]+ 299.00458 162.6
[M+HCOO]- 361.00552 179.3
[M+CH3COO]- 375.02117 197.8
[M+Na-2H]- 336.98199 172.3
[M]+ 316.00677 168.1
[M]- 316.00787 168.1
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.