CID 879520

Fasentin

Structural Information

Molecular Formula

C₁₁H₉ClF₃NO₂

SMILES

CC(=O)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F

InChI

InChI=1S/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)

InChIKey

GNYIJZMBLZXJEJ-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 151
Patents: 279.0274 Da
Monoisotopic Mass: 3.7
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]+	280.03468	157.5
[M+Na]+	302.01662	165.7
[M+NH4]+	297.06122	162.0
[M+K]+	317.99056	161.3
[M-H]-	278.02012	153.8
[M+Na-2H]-	300.00207	160.4
[M]+	279.02685	157.4
[M]-	279.02795	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe