CID 704698

154371-25-2

Structural Information

Molecular Formula

C₇H₆ClFN₂S

SMILES

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

InChI

InChI=1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12)

InChIKey

OVJVZVPEMXLKOE-UHFFFAOYSA-N

Compound name

(3-chloro-4-fluorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 38
Patents: 203.99243 Da
Monoisotopic Mass: 1.9
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]+	204.99971	136.4
[M+Na]+	226.98165	147.4
[M+NH4]+	222.02625	145.0
[M+K]+	242.95559	139.4
[M-H]-	202.98515	138.4
[M+Na-2H]-	224.96710	142.2
[M]+	203.99188	139.0
[M]-	203.99298	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe