CID 2783293

791594-33-7

Structural Information

Molecular Formula

C₇H₆F₂N₂S

SMILES

C1=C(C=C(C=C1F)F)NC(=S)N

InChI

InChI=1S/C7H6F2N2S/c8-4-1-5(9)3-6(2-4)11-7(10)12/h1-3H,(H3,10,11,12)

InChIKey

HDQWFHUGMKRYIN-UHFFFAOYSA-N

Compound name

(3,5-difluorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 188.02197 Da
Monoisotopic Mass: 1.3
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]+	189.02925	132.7
[M+Na]+	211.01119	141.2
[M-H]-	187.01469	133.8
[M+NH4]+	206.05579	152.2
[M+K]+	226.98513	137.1
[M+H-H2O]+	171.01923	125.0
[M+HCOO]-	233.02017	150.7
[M+CH3COO]-	247.03582	185.2
[M+Na-2H]-	208.99664	134.5
[M]+	188.02142	128.5
[M]-	188.02252	128.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe