CID 16226708

1-(4-acetyl-3,5-dimethyl-1h-pyrrol-2-yl)-2-chloropropan-1-one

Structural Information

Molecular Formula
C11H14ClNO2
SMILES
CC1=C(NC(=C1C(=O)C)C)C(=O)C(C)Cl
InChI
InChI=1S/C11H14ClNO2/c1-5-9(8(4)14)7(3)13-10(5)11(15)6(2)12/h6,13H,1-4H3
InChIKey
CYIJIRJFNHMPPY-UHFFFAOYSA-N
Compound name
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloropropan-1-one
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 149.6
[M+Na]+ 250.06052 160.4
[M+NH4]+ 245.10512 156.2
[M+K]+ 266.03446 157.7
[M-H]- 226.06402 148.6
[M+Na-2H]- 248.04597 152.1
[M]+ 227.07075 150.8
[M]- 227.07185 150.8
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.

Patent stripe

No patent data available for this compound.