CID 737504

20069-30-1

Structural Information

Molecular Formula

C₈H₈F₃N₃S

SMILES

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

InChI

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

InChIKey

KDDAUQBQXBHUPJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 235.03911 Da
Monoisotopic Mass: 2.2
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	143.6
[M+Na]+	258.02833	150.5
[M-H]-	234.03183	142.8
[M+NH4]+	253.07293	160.6
[M+K]+	274.00227	146.0
[M+H-H2O]+	218.03637	134.5
[M+HCOO]-	280.03731	159.7
[M+CH3COO]-	294.05296	193.9
[M+Na-2H]-	256.01378	146.3
[M]+	235.03856	136.7
[M]-	235.03966	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe