CID 717704

42135-75-1

Structural Information

Molecular Formula

C₇H₈ClN₃S

SMILES

C1=CC=C(C(=C1)NC(=S)NN)Cl

InChI

InChI=1S/C7H8ClN3S/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)

InChIKey

OLLXBDOYXPALCA-UHFFFAOYSA-N

Compound name

1-amino-3-(2-chlorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 16
Patents: 201.01274 Da
Monoisotopic Mass: 1.0
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]+	202.020016	139.3
[M+Na]+	224.001958	146.8
[M-H]-	200.005464	142.7
[M+NH4]+	219.046563	158.8
[M+K]+	239.975898	141.6
[M+H-H2O]+	184.010000	134.1
[M+HCOO]-	246.010941	155.9
[M+CH3COO]-	260.026591	186.8
[M+Na-2H]-	221.987406	143.0
[M]+	201.01219142	138.1
[M]-	201.01328858	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe