CID 141005

2-chloro-5-(trifluoromethyl)phenyl isothiocyanate

Structural Information

Molecular Formula

C₈H₃ClF₃NS

SMILES

C1=CC(=C(C=C1C(F)(F)F)N=C=S)Cl

InChI

InChI=1S/C8H3ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H

InChIKey

KHTMKXDMVYHDSY-UHFFFAOYSA-N

Compound name

1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 236.96268 Da
Monoisotopic Mass: 4.8
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]+	237.969956	140.0
[M+Na]+	259.951898	151.2
[M-H]-	235.955404	141.9
[M+NH4]+	254.996503	160.0
[M+K]+	275.925838	145.4
[M+H-H2O]+	219.959940	132.8
[M+HCOO]-	281.960881	153.1
[M+CH3COO]-	295.976531	191.1
[M+Na-2H]-	257.937346	143.3
[M]+	236.96213142	140.0
[M]-	236.96322858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe