CID 723187

38901-29-0

Structural Information

Molecular Formula

C₈H₈F₃N₃S

SMILES

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

InChI

InChI=1S/C8H8F3N3S/c9-8(10,11)5-3-1-2-4-6(5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)

InChIKey

DJHSXXYKSJQDKZ-UHFFFAOYSA-N

Compound name

1-amino-3-[2-(trifluoromethyl)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 8
Patents: 235.03911 Da
Monoisotopic Mass: 0.8
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]+	236.04639	144.7
[M+Na]+	258.02833	150.5
[M+NH4]+	253.07293	150.0
[M+K]+	274.00227	145.1
[M-H]-	234.03183	142.8
[M+Na-2H]-	256.01378	148.3
[M]+	235.03856	144.9
[M]-	235.03966	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe