CID 3584968

[(3-chlorophenyl)amino]thiourea

Structural Information

Molecular Formula

C₇H₈ClN₃S

SMILES

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

InChI

InChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)

InChIKey

NBFHOAYQGXDQDR-UHFFFAOYSA-N

Compound name

(3-chloroanilino)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 201.01274 Da
Monoisotopic Mass: 2.1
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]+	202.02002	139.6
[M+Na]+	224.00196	150.0
[M+NH4]+	219.04656	148.5
[M+K]+	239.97590	141.9
[M-H]-	200.00546	143.3
[M+Na-2H]-	221.98741	146.0
[M]+	201.01219	142.6
[M]-	201.01329	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe