CID 2736183

175277-17-5

Structural Information

Molecular Formula

C₉H₆F₆N₂S

SMILES

C1=C(C=C(C=C1C(F)(F)F)NC(=S)N)C(F)(F)F

InChI

InChI=1S/C9H6F6N2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-3H,(H3,16,17,18)

InChIKey

CWRWOECVPKDZIC-UHFFFAOYSA-N

Compound name

[3,5-bis(trifluoromethyl)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 288.0156 Da
Monoisotopic Mass: 3.7
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]+	289.022876	152.1
[M+Na]+	311.004818	160.6
[M-H]-	287.008324	147.7
[M+NH4]+	306.049423	167.3
[M+K]+	326.978758	155.3
[M+H-H2O]+	271.012860	141.1
[M+HCOO]-	333.013801	162.1
[M+CH3COO]-	347.029451	202.1
[M+Na-2H]-	308.990266	152.3
[M]+	288.01505142	142.4
[M]-	288.01614858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe