CID 17164426

N-(3-chloropropyl)-2,2,2-trifluoroacetamide

Structural Information

Molecular Formula

C₅H₇ClF₃NO

SMILES

C(CNC(=O)C(F)(F)F)CCl

InChI

InChI=1S/C5H7ClF3NO/c6-2-1-3-10-4(11)5(7,8)9/h1-3H2,(H,10,11)

InChIKey

PRABUCUNDPBFOB-UHFFFAOYSA-N

Compound name

N-(3-chloropropyl)-2,2,2-trifluoroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 189.01683 Da
Monoisotopic Mass: 1.6
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	132.4
[M+Na]+	212.00605	140.6
[M-H]-	188.00955	128.9
[M+NH4]+	207.05065	152.6
[M+K]+	227.97999	137.8
[M+H-H2O]+	172.01409	126.4
[M+HCOO]-	234.01503	147.8
[M+CH3COO]-	248.03068	181.9
[M+Na-2H]-	209.99150	137.5
[M]+	189.01628	130.0
[M]-	189.01738	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe