CID 2734794

4947-89-1

Structural Information

Molecular Formula

C₇H₇ClN₂S

SMILES

C1=CC(=CC(=C1)Cl)NC(=S)N

InChI

InChI=1S/C7H7ClN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)

InChIKey

LSYZRUOXXOTVAV-UHFFFAOYSA-N

Compound name

(3-chlorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 247
Patents: 186.00185 Da
Monoisotopic Mass: 2.4
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]+	187.00913	135.2
[M+Na]+	208.99107	143.6
[M-H]-	184.99457	138.8
[M+NH4]+	204.03567	155.6
[M+K]+	224.96501	138.4
[M+H-H2O]+	168.99911	130.5
[M+HCOO]-	231.00005	150.9
[M+CH3COO]-	245.01570	182.4
[M+Na-2H]-	206.97652	138.4
[M]+	186.00130	134.8
[M]-	186.00240	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe