CID 3837307

727705-98-8

Structural Information

Molecular Formula
C11H16ClNO
SMILES
CCCN1C(=CC(=C1C)C(=O)CCl)C
InChI
InChI=1S/C11H16ClNO/c1-4-5-13-8(2)6-10(9(13)3)11(14)7-12/h6H,4-5,7H2,1-3H3
InChIKey
KJLXGGVVFXBMOK-UHFFFAOYSA-N
Compound name
2-chloro-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.09204 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.099316 146.9
[M+Na]+ 236.081258 157.0
[M-H]- 212.084764 149.5
[M+NH4]+ 231.125863 167.7
[M+K]+ 252.055198 153.0
[M+H-H2O]+ 196.089300 141.7
[M+HCOO]- 258.090241 165.0
[M+CH3COO]- 272.105891 189.3
[M+Na-2H]- 234.066706 147.9
[M]+ 213.09149142 151.8
[M]- 213.09258858 151.8
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.