CID 2757941

38901-30-3

Structural Information

Molecular Formula

C₈H₇ClF₃N₃S

SMILES

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

InChI

InChI=1S/C8H7ClF3N3S/c9-6-2-1-4(14-7(16)15-13)3-5(6)8(10,11)12/h1-3H,13H2,(H2,14,15,16)

InChIKey

DHMWCLUJROEWGO-UHFFFAOYSA-N

Compound name

1-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 269.00012 Da
Monoisotopic Mass: 3.0
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]+	270.00740	149.7
[M+Na]+	291.98934	158.1
[M-H]-	267.99284	149.3
[M+NH4]+	287.03394	166.5
[M+K]+	307.96328	151.8
[M+H-H2O]+	251.99738	142.0
[M+HCOO]-	313.99832	161.3
[M+CH3COO]-	328.01397	198.8
[M+Na-2H]-	289.97479	151.4
[M]+	268.99957	145.3
[M]-	269.00067	145.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.