CID 2737793

3-acetylpyrrole

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CNC=C1

InChI

InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3

InChIKey

KHHSXHXUQVNBGA-UHFFFAOYSA-N

Compound name

1-(1H-pyrrol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 287
Patents: 109.052765 Da
Monoisotopic Mass: 0.4
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]+	110.06004	120.9
[M+Na]+	132.04198	131.9
[M+NH4]+	127.08659	129.1
[M+K]+	148.01592	128.5
[M-H]-	108.04549	121.1
[M+Na-2H]-	130.02743	126.5
[M]+	109.05222	122.2
[M]-	109.05331	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe