CID 140869

4-chloro-4'-nitrodiphenyl sulfide

Structural Information

Molecular Formula

C₁₂H₈ClNO₂S

SMILES

C1=CC(=CC=C1[N+](=O)[O-])SC2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H8ClNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H

InChIKey

CPUBRDUBQIVBGM-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)sulfanyl-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 264.99643 Da
Monoisotopic Mass: 4.5
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]+	266.00371	151.3
[M+Na]+	287.98565	168.1
[M+NH4]+	283.03025	161.7
[M+K]+	303.95959	159.9
[M-H]-	263.98915	158.2
[M+Na-2H]-	285.97110	161.4
[M]+	264.99588	156.6
[M]-	264.99698	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe