CID 2443203

1-(1-benzyl-2,5-dimethyl-1h-pyrrol-3-yl)-2-chloroethan-1-one

Structural Information

Molecular Formula

C₁₅H₁₆ClNO

SMILES

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

InChI

InChI=1S/C15H16ClNO/c1-11-8-14(15(18)9-16)12(2)17(11)10-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3

InChIKey

OXABFSIGNVGMCD-UHFFFAOYSA-N

Compound name

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 261.09204 Da
Monoisotopic Mass: 3.4
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]+	262.099316	159.3
[M+Na]+	284.081258	169.0
[M-H]-	260.084764	165.0
[M+NH4]+	279.125863	177.7
[M+K]+	300.055198	163.4
[M+H-H2O]+	244.089300	152.4
[M+HCOO]-	306.090241	177.5
[M+CH3COO]-	320.105891	196.7
[M+Na-2H]-	282.066706	160.4
[M]+	261.09149142	163.3
[M]-	261.09258858	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe