CID 785610

8-((4-nitrophenyl)thio)quinoline

Structural Information

Molecular Formula

C₁₅H₁₀N₂O₂S

SMILES

C1=CC2=C(C(=C1)SC3=CC=C(C=C3)[N+](=O)[O-])N=CC=C2

InChI

InChI=1S/C15H10N2O2S/c18-17(19)12-6-8-13(9-7-12)20-14-5-1-3-11-4-2-10-16-15(11)14/h1-10H

InChIKey

GTGIKNIFMCNNKP-UHFFFAOYSA-N

Compound name

8-(4-nitrophenyl)sulfanylquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 282.0463 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.053576	158.7
[M+Na]+	305.035518	166.3
[M-H]-	281.039024	165.1
[M+NH4]+	300.080123	173.5
[M+K]+	321.009458	156.8
[M+H-H2O]+	265.043560	154.7
[M+HCOO]-	327.044501	177.1
[M+CH3COO]-	341.060151	193.0
[M+Na-2H]-	303.020966	166.7
[M]+	282.04575142	158.7
[M]-	282.04684858	158.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.