CID 2736693

21714-35-2

Structural Information

Molecular Formula

C₈H₆ClF₃N₂S

SMILES

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

InChI

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

InChIKey

GCEQZLQDKSFFEF-UHFFFAOYSA-N

Compound name

[2-chloro-5-(trifluoromethyl)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.98923 Da
Monoisotopic Mass: 2.8
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]+	254.99651	145.5
[M+Na]+	276.97845	154.7
[M-H]-	252.98195	145.3
[M+NH4]+	272.02305	163.4
[M+K]+	292.95239	148.5
[M+H-H2O]+	236.98649	138.2
[M+HCOO]-	298.98743	156.2
[M+CH3COO]-	313.00308	194.4
[M+Na-2H]-	274.96390	146.7
[M]+	253.98868	142.0
[M]-	253.98978	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe