CID 614437

Ethyl 5-carboxy-4-ethyl-3-methyl-2-pyrrolecarboxylate

Structural Information

Molecular Formula
C11H15NO4
SMILES
CCC1=C(NC(=C1C)C(=O)OCC)C(=O)O
InChI
InChI=1S/C11H15NO4/c1-4-7-6(3)8(11(15)16-5-2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)
InChIKey
MKNHWTOENPMOPQ-UHFFFAOYSA-N
Compound name
5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

225.10011 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.107386 149.4
[M+Na]+ 248.089328 157.6
[M-H]- 224.092834 149.6
[M+NH4]+ 243.133933 167.2
[M+K]+ 264.063268 155.5
[M+H-H2O]+ 208.097370 143.8
[M+HCOO]- 270.098311 169.0
[M+CH3COO]- 284.113961 186.0
[M+Na-2H]- 246.074776 148.9
[M]+ 225.09956142 151.6
[M]- 225.10065858 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.