CID 2517715

2-chloro-1-{1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1h-pyrrol-3-yl}ethan-1-one

Structural Information

Molecular Formula

C₁₅H₁₅ClFNO

SMILES

CC1=CC(=C(N1CC2=CC=C(C=C2)F)C)C(=O)CCl

InChI

InChI=1S/C15H15ClFNO/c1-10-7-14(15(19)8-16)11(2)18(10)9-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3

InChIKey

WYOAGEYXJGUMDR-UHFFFAOYSA-N

Compound name

2-chloro-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.0826 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]+	280.089876	161.1
[M+Na]+	302.071818	171.7
[M-H]-	278.075324	165.7
[M+NH4]+	297.116423	179.0
[M+K]+	318.045758	165.7
[M+H-H2O]+	262.079860	153.5
[M+HCOO]-	324.080801	178.3
[M+CH3COO]-	338.096451	200.5
[M+Na-2H]-	300.057266	160.9
[M]+	279.08205142	164.5
[M]-	279.08314858	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.