CID 3799469

2-chloro-n-(2,2,2-trifluoroethyl)propanamide

Structural Information

Molecular Formula

C₅H₇ClF₃NO

SMILES

CC(C(=O)NCC(F)(F)F)Cl

InChI

InChI=1S/C5H7ClF3NO/c1-3(6)4(11)10-2-5(7,8)9/h3H,2H2,1H3,(H,10,11)

InChIKey

PKRNHFORYFCZOX-UHFFFAOYSA-N

Compound name

2-chloro-N-(2,2,2-trifluoroethyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 189.01683 Da
Monoisotopic Mass: 1.7
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]+	190.02411	132.1
[M+Na]+	212.00605	140.2
[M-H]-	188.00955	128.8
[M+NH4]+	207.05065	152.3
[M+K]+	227.97999	137.8
[M+H-H2O]+	172.01409	126.3
[M+HCOO]-	234.01503	146.6
[M+CH3COO]-	248.03068	182.8
[M+Na-2H]-	209.99150	136.0
[M]+	189.01628	129.2
[M]-	189.01738	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe