CID 200285

1500-92-1

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)C

InChI

InChI=1S/C10H13NO2/c1-5-9(7(3)12)6(2)11-10(5)8(4)13/h11H,1-4H3

InChIKey

QQDLJFDTROVUDP-UHFFFAOYSA-N

Compound name

1-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 18
Patents: 179.09464 Da
Monoisotopic Mass: 1.2
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]+	180.10192	140.2
[M+Na]+	202.08386	150.7
[M+NH4]+	197.12846	146.8
[M+K]+	218.05780	148.3
[M-H]-	178.08736	139.5
[M+Na-2H]-	200.06931	143.1
[M]+	179.09409	141.2
[M]-	179.09519	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe