CID 705252

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

Structural Information

Molecular Formula

C₁₄H₁₂Cl₂FNO

SMILES

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

InChI

InChI=1S/C14H12Cl2FNO/c1-8-5-11(14(19)7-15)9(2)18(8)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3

InChIKey

XHERGMMKGRYSNC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 299.02798 Da
Monoisotopic Mass: 4.2
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]+	300.035256	162.2
[M+Na]+	322.017198	174.4
[M-H]-	298.020704	166.5
[M+NH4]+	317.061803	180.0
[M+K]+	337.991138	167.3
[M+H-H2O]+	282.025240	155.5
[M+HCOO]-	344.026181	174.5
[M+CH3COO]-	358.041831	203.1
[M+Na-2H]-	320.002646	161.1
[M]+	299.02743142	166.7
[M]-	299.02852858	166.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.