CID 9167368

Ethyl 4-(2-chloroacetyl)-1-ethyl-2,5-dimethyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C13H18ClNO3
SMILES
CCN1C(=C(C(=C1C)C(=O)OCC)C(=O)CCl)C
InChI
InChI=1S/C13H18ClNO3/c1-5-15-8(3)11(10(16)7-14)12(9(15)4)13(17)18-6-2/h5-7H2,1-4H3
InChIKey
DFWRGLSBDVZQLB-UHFFFAOYSA-N
Compound name
ethyl 4-(2-chloroacetyl)-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.09753 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.104806 159.3
[M+Na]+ 294.086748 169.4
[M-H]- 270.090254 162.3
[M+NH4]+ 289.131353 178.0
[M+K]+ 310.060688 165.9
[M+H-H2O]+ 254.094790 154.2
[M+HCOO]- 316.095731 176.5
[M+CH3COO]- 330.111381 199.8
[M+Na-2H]- 292.072196 157.8
[M]+ 271.09698142 166.9
[M]- 271.09807858 166.9
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.