CID 361290

Nsc624232

Structural Information

Molecular Formula

C₁₃H₁₁NO₂S

SMILES

CC1=CC=C(C=C1)SC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C13H11NO2S/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3

InChIKey

UBBFBJSKBNASAJ-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfanyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 245.05106 Da
Monoisotopic Mass: 4.2
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]+	246.05834	151.5
[M+Na]+	268.04028	158.8
[M-H]-	244.04378	158.6
[M+NH4]+	263.08488	168.5
[M+K]+	284.01422	150.4
[M+H-H2O]+	228.04832	148.7
[M+HCOO]-	290.04926	172.0
[M+CH3COO]-	304.06491	186.6
[M+Na-2H]-	266.02573	156.5
[M]+	245.05051	151.5
[M]-	245.05161	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe