CID 2803735

Zinc00138008

Structural Information

Molecular Formula

C₁₅H₁₂ClN₃OS

SMILES

C1=CC=C(C(=C1)N)SCC2=NC(=NO2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H12ClN3OS/c16-11-7-5-10(6-8-11)15-18-14(20-19-15)9-21-13-4-2-1-3-12(13)17/h1-8H,9,17H2

InChIKey

WMESLCACTLPGTE-UHFFFAOYSA-N

Compound name

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 317.03897 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]+	318.046246	170.2
[M+Na]+	340.028188	181.2
[M-H]-	316.031694	178.5
[M+NH4]+	335.072793	183.7
[M+K]+	356.002128	175.0
[M+H-H2O]+	300.036230	162.1
[M+HCOO]-	362.037171	184.1
[M+CH3COO]-	376.052821	182.1
[M+Na-2H]-	338.013636	171.9
[M]+	317.03842142	174.8
[M]-	317.03951858	174.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.