CID 2760688

206761-89-9

Structural Information

Molecular Formula

C₇H₆Cl₃N₃S

SMILES

C1=C(C=C(C(=C1Cl)NC(=S)NN)Cl)Cl

InChI

InChI=1S/C7H6Cl3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)

InChIKey

IPEREKAJLQANCE-UHFFFAOYSA-N

Compound name

1-amino-3-(2,4,6-trichlorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 268.9348 Da
Monoisotopic Mass: 2.7
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]+	269.94208	153.0
[M+Na]+	291.92402	162.0
[M-H]-	267.92752	155.3
[M+NH4]+	286.96862	170.5
[M+K]+	307.89796	155.0
[M+H-H2O]+	251.93206	150.3
[M+HCOO]-	313.93300	159.1
[M+CH3COO]-	327.94865	198.9
[M+Na-2H]-	289.90947	153.3
[M]+	268.93425	153.6
[M]-	268.93535	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe