CID 2778319

207919-03-7

Structural Information

Molecular Formula

C₈H₆ClF₃N₂S

SMILES

C1=CC(=C(C=C1NC(=S)N)C(F)(F)F)Cl

InChI

InChI=1S/C8H6ClF3N2S/c9-6-2-1-4(14-7(13)15)3-5(6)8(10,11)12/h1-3H,(H3,13,14,15)

InChIKey

FVOYDWBFLHIQSS-UHFFFAOYSA-N

Compound name

[4-chloro-3-(trifluoromethyl)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 253.98923 Da
Monoisotopic Mass: 3.4
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]+	254.99651	147.5
[M+Na]+	276.97845	155.3
[M+NH4]+	272.02305	153.5
[M+K]+	292.95239	149.0
[M-H]-	252.98195	145.5
[M+Na-2H]-	274.96390	151.2
[M]+	253.98868	148.3
[M]-	253.98978	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe