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]+ 214.09932 146.9
[M+Na]+ 236.08126 157.0
[M-H]- 212.08476 149.5
[M+NH4]+ 231.12586 167.7
[M+K]+ 252.05520 153.0
[M+H-H2O]+ 196.08930 141.7
[M+HCOO]- 258.09024 165.0
[M+CH3COO]- 272.10589 189.3
[M+Na-2H]- 234.06671 147.9
[M]+ 213.09149 151.8
[M]- 213.09259 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.