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: 14
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]+	180.101916	137.7
[M+Na]+	202.083858	147.0
[M-H]-	178.087364	139.5
[M+NH4]+	197.128463	158.2
[M+K]+	218.057798	144.9
[M+H-H2O]+	162.091900	132.6
[M+HCOO]-	224.092841	158.7
[M+CH3COO]-	238.108491	181.9
[M+Na-2H]-	200.069306	138.2
[M]+	179.09409142	138.7
[M]-	179.09518858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe