CID 247440

654-49-9

Structural Information

Molecular Formula

C₈H₅F₃N₂O

SMILES

CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F

InChI

InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)

InChIKey

IMPQPQKUDMOZHV-UHFFFAOYSA-N

Compound name

6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 145
Patents: 202.0354 Da
Monoisotopic Mass: 0.9
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]+	203.04268	145.1
[M+Na]+	225.02462	155.1
[M+NH4]+	220.06922	146.8
[M+K]+	240.99856	146.9
[M-H]-	201.02812	134.1
[M+Na-2H]-	223.01007	146.2
[M]+	202.03485	142.4
[M]-	202.03595	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe