CID 4405165

1-(4-chlorophenyl)-3-(2,3,4-trifluoroanilino)-1-propanone

Structural Information

Molecular Formula

C₁₅H₁₁ClF₃NO

SMILES

C1=CC(=CC=C1C(=O)CCNC2=C(C(=C(C=C2)F)F)F)Cl

InChI

InChI=1S/C15H11ClF3NO/c16-10-3-1-9(2-4-10)13(21)7-8-20-12-6-5-11(17)14(18)15(12)19/h1-6,20H,7-8H2

InChIKey

MUCLQPDKMZMCMD-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-(2,3,4-trifluoroanilino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 313.04813 Da
Monoisotopic Mass: 4.7
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]+	314.055406	164.8
[M+Na]+	336.037348	174.8
[M-H]-	312.040854	167.9
[M+NH4]+	331.081953	180.3
[M+K]+	352.011288	167.8
[M+H-H2O]+	296.045390	155.4
[M+HCOO]-	358.046331	181.5
[M+CH3COO]-	372.061981	208.4
[M+Na-2H]-	334.022796	166.2
[M]+	313.04758142	164.2
[M]-	313.04867858	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.