CID 3038230

2-hydroxy-5-trifluoromethylphenyl thiourea

Structural Information

Molecular Formula

C₈H₇F₃N₂OS

SMILES

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

InChI

InChI=1S/C8H7F3N2OS/c9-8(10,11)4-1-2-6(14)5(3-4)13-7(12)15/h1-3,14H,(H3,12,13,15)

InChIKey

KDIAXLMZUONVBM-UHFFFAOYSA-N

Compound name

[2-hydroxy-5-(trifluoromethyl)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.02312 Da
Monoisotopic Mass: 1.8
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]+	237.030396	143.6
[M+Na]+	259.012338	151.6
[M-H]-	235.015844	141.9
[M+NH4]+	254.056943	160.4
[M+K]+	274.986278	146.8
[M+H-H2O]+	219.020380	135.3
[M+HCOO]-	281.021321	157.5
[M+CH3COO]-	295.036971	190.3
[M+Na-2H]-	256.997786	144.9
[M]+	236.02257142	137.5
[M]-	236.02366858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe