CID 348620

4171-83-9

Structural Information

Molecular Formula

C₁₂H₉NO₂S

SMILES

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

InChI

InChI=1S/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H

InChIKey

ZPWNCSAEXUDWTN-UHFFFAOYSA-N

Compound name

1-nitro-2-phenylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 180
Patents: 231.0354 Da
Monoisotopic Mass: 3.8
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]+	232.04268	144.5
[M+Na]+	254.02462	160.1
[M+NH4]+	249.06922	154.6
[M+K]+	269.99856	152.7
[M-H]-	230.02812	151.4
[M+Na-2H]-	252.01007	154.8
[M]+	231.03485	149.3
[M]-	231.03595	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe