CID 705254

315710-85-1

Structural Information

Molecular Formula

C₁₄H₁₃ClFNO

SMILES

CC1=CC(=C(N1C2=CC(=CC=C2)F)C)C(=O)CCl

InChI

InChI=1S/C14H13ClFNO/c1-9-6-13(14(18)8-15)10(2)17(9)12-5-3-4-11(16)7-12/h3-7H,8H2,1-2H3

InChIKey

UMSNWZWJTFGFSJ-UHFFFAOYSA-N

Compound name

2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 265.06696 Da
Monoisotopic Mass: 3.5
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]+	266.074236	156.3
[M+Na]+	288.056178	167.4
[M-H]-	264.059684	161.2
[M+NH4]+	283.100783	174.8
[M+K]+	304.030118	161.6
[M+H-H2O]+	248.064220	149.0
[M+HCOO]-	310.065161	173.9
[M+CH3COO]-	324.080811	197.6
[M+Na-2H]-	286.041626	156.7
[M]+	265.06641142	159.4
[M]-	265.06750858	159.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.