CID 12791457

Schembl11151709

Structural Information

Molecular Formula

C₇H₆Cl₂FNS

SMILES

C1=CC=C(C=C1)NSC(F)(Cl)Cl

InChI

InChI=1S/C7H6Cl2FNS/c8-7(9,10)12-11-6-4-2-1-3-5-6/h1-5,11H

InChIKey

ZADHAUDOGKHNCT-UHFFFAOYSA-N

Compound name

N-[dichloro(fluoro)methyl]sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 224.9582 Da
Monoisotopic Mass: 4.0
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]+	225.965476	139.3
[M+Na]+	247.947418	148.2
[M-H]-	223.950924	141.4
[M+NH4]+	242.992023	159.0
[M+K]+	263.921358	142.4
[M+H-H2O]+	207.955460	134.8
[M+HCOO]-	269.956401	148.0
[M+CH3COO]-	283.972051	185.6
[M+Na-2H]-	245.932866	144.4
[M]+	224.95765142	141.1
[M]-	224.95874858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe