CID 2777971

175205-26-2

Structural Information

Molecular Formula

C₇H₅F₃N₂S

SMILES

C1=CC(=C(C(=C1NC(=S)N)F)F)F

InChI

InChI=1S/C7H5F3N2S/c8-3-1-2-4(12-7(11)13)6(10)5(3)9/h1-2H,(H3,11,12,13)

InChIKey

OVJUYOKLFOWYFO-UHFFFAOYSA-N

Compound name

(2,3,4-trifluorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 27
Patents: 206.01256 Da
Monoisotopic Mass: 1.4
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]+	207.01984	134.7
[M+Na]+	229.00178	144.1
[M-H]-	205.00528	134.7
[M+NH4]+	224.04638	153.7
[M+K]+	244.97572	139.5
[M+H-H2O]+	189.00982	126.2
[M+HCOO]-	251.01076	151.6
[M+CH3COO]-	265.02641	189.2
[M+Na-2H]-	226.98723	135.3
[M]+	206.01201	129.7
[M]-	206.01311	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe