CID 45792446

1-(4-acetyl-3-ethyl-5-methyl-1h-pyrrol-2-yl)-2-chloroethan-1-one

Structural Information

Molecular Formula
C11H14ClNO2
SMILES
CCC1=C(NC(=C1C(=O)C)C)C(=O)CCl
InChI
InChI=1S/C11H14ClNO2/c1-4-8-10(7(3)14)6(2)13-11(8)9(15)5-12/h13H,4-5H2,1-3H3
InChIKey
UTWJOFFJBWRUNA-UHFFFAOYSA-N
Compound name
1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0713 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07858 148.9
[M+Na]+ 250.06052 158.5
[M-H]- 226.06402 150.4
[M+NH4]+ 245.10512 168.3
[M+K]+ 266.03446 154.1
[M+H-H2O]+ 210.06856 144.2
[M+HCOO]- 272.06950 165.0
[M+CH3COO]- 286.08515 188.7
[M+Na-2H]- 248.04597 148.4
[M]+ 227.07075 152.1
[M]- 227.07185 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.