CID 9836

Fluorbenside

Structural Information

Molecular Formula

C₁₃H₁₀ClFS

SMILES

C1=CC(=CC=C1CSC2=CC=C(C=C2)F)Cl

InChI

InChI=1S/C13H10ClFS/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2

InChIKey

GBZXOIUBLKUSJR-UHFFFAOYSA-N

Compound name

1-chloro-4-[(4-fluorophenyl)sulfanylmethyl]benzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 3680
Patents: 252.01758 Da
Monoisotopic Mass: 4.7
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]+	253.02486	148.6
[M+Na]+	275.00680	158.8
[M-H]-	251.01030	154.5
[M+NH4]+	270.05140	167.5
[M+K]+	290.98074	152.1
[M+H-H2O]+	235.01484	142.0
[M+HCOO]-	297.01578	162.7
[M+CH3COO]-	311.03143	161.7
[M+Na-2H]-	272.99225	151.7
[M]+	252.01703	151.5
[M]-	252.01813	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe