CID 2405935

565195-14-4

Structural Information

Molecular Formula

C₉H₁₂ClNO

SMILES

CC1=CC(=C(N1C)C)C(=O)CCl

InChI

InChI=1S/C9H12ClNO/c1-6-4-8(9(12)5-10)7(2)11(6)3/h4H,5H2,1-3H3

InChIKey

KINLEKFUTAPEHI-UHFFFAOYSA-N

Compound name

2-chloro-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 185.06075 Da
Monoisotopic Mass: 1.8
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]+	186.06803	137.8
[M+Na]+	208.04997	150.7
[M+NH4]+	203.09457	146.2
[M+K]+	224.02391	146.1
[M-H]-	184.05347	138.6
[M+Na-2H]-	206.03542	142.7
[M]+	185.06020	140.1
[M]-	185.06130	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe