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]+ 272.10481 159.3
[M+Na]+ 294.08675 169.4
[M-H]- 270.09025 162.3
[M+NH4]+ 289.13135 178.0
[M+K]+ 310.06069 165.9
[M+H-H2O]+ 254.09479 154.2
[M+HCOO]- 316.09573 176.5
[M+CH3COO]- 330.11138 199.8
[M+Na-2H]- 292.07220 157.8
[M]+ 271.09698 166.9
[M]- 271.09808 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.