CID 487274

8-(3,4-dichlorophenylthio)-5-nitroquinoline

Structural Information

Molecular Formula
C15H8Cl2N2O2S
SMILES
C1=CC2=C(C=CC(=C2N=C1)SC3=CC(=C(C=C3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H8Cl2N2O2S/c16-11-4-3-9(8-12(11)17)22-14-6-5-13(19(20)21)10-2-1-7-18-15(10)14/h1-8H
InChIKey
CCQUWAJHQHGQHM-UHFFFAOYSA-N
Compound name
8-(3,4-dichlorophenyl)sulfanyl-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.96835 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.97563 171.8
[M+Na]+ 372.95757 181.1
[M-H]- 348.96107 177.5
[M+NH4]+ 368.00217 185.5
[M+K]+ 388.93151 170.1
[M+H-H2O]+ 332.96561 169.7
[M+HCOO]- 394.96655 180.3
[M+CH3COO]- 408.98220 203.2
[M+Na-2H]- 370.94302 176.9
[M]+ 349.96780 175.9
[M]- 349.96890 175.9
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.