CID 383376

Nsc671546

Structural Information

Molecular Formula

C₉H₈F₃N₃O

SMILES

CC(=NNC(=O)C1=CC=NC=C1)C(F)(F)F

InChI

InChI=1S/C9H8F3N3O/c1-6(9(10,11)12)14-15-8(16)7-2-4-13-5-3-7/h2-5H,1H3,(H,15,16)

InChIKey

KKECQLSDZHKDEC-UHFFFAOYSA-N

Compound name

N-(1,1,1-trifluoropropan-2-ylideneamino)pyridine-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 231.06195 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]+	232.06923	145.6
[M+Na]+	254.05117	152.5
[M-H]-	230.05467	145.3
[M+NH4]+	249.09577	162.0
[M+K]+	270.02511	150.6
[M+H-H2O]+	214.05921	135.7
[M+HCOO]-	276.06015	166.3
[M+CH3COO]-	290.07580	194.8
[M+Na-2H]-	252.03662	151.5
[M]+	231.06140	140.8
[M]-	231.06250	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe