CID 141005

23165-49-3

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: 80
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]+	237.96996	146.9
[M+Na]+	259.95190	157.0
[M+NH4]+	254.99650	153.7
[M+K]+	275.92584	148.8
[M-H]-	235.95540	145.3
[M+Na-2H]-	257.93735	151.7
[M]+	236.96213	148.4
[M]-	236.96323	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe