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 149.7
[M+Na]+ 250.06052 160.8
[M+NH4]+ 245.10512 156.4
[M+K]+ 266.03446 157.3
[M-H]- 226.06402 148.9
[M+Na-2H]- 248.04597 152.5
[M]+ 227.07075 151.0
[M]- 227.07185 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.