CID 2737296

175204-12-3

Structural Information

Molecular Formula

C₁₃H₇ClFNS

SMILES

C1=CC(=C(C(=C1)SC2=CC=C(C=C2)Cl)C#N)F

InChI

InChI=1S/C13H7ClFNS/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(15)11(13)8-16/h1-7H

InChIKey

KFJFXRCXNMCNBN-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)sulfanyl-6-fluorobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 16
Patents: 262.99716 Da
Monoisotopic Mass: 4.4
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]+	264.00444	157.1
[M+Na]+	285.98638	170.6
[M-H]-	261.98988	162.7
[M+NH4]+	281.03098	174.0
[M+K]+	301.96032	162.7
[M+H-H2O]+	245.99442	144.5
[M+HCOO]-	307.99536	168.3
[M+CH3COO]-	322.01101	168.7
[M+Na-2H]-	283.97183	159.1
[M]+	262.99661	155.0
[M]-	262.99771	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe