CID 2446824

5-ethyl-4-(methoxycarbonyl)-3-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C10H13NO4
SMILES
CCC1=C(C(=C(N1)C(=O)O)C)C(=O)OC
InChI
InChI=1S/C10H13NO4/c1-4-6-7(10(14)15-3)5(2)8(11-6)9(12)13/h11H,4H2,1-3H3,(H,12,13)
InChIKey
USHDUEUJFBPDNZ-UHFFFAOYSA-N
Compound name
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

211.08446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.091736 144.8
[M+Na]+ 234.073678 153.4
[M-H]- 210.077184 145.1
[M+NH4]+ 229.118283 163.1
[M+K]+ 250.047618 151.5
[M+H-H2O]+ 194.081720 139.4
[M+HCOO]- 256.082661 164.6
[M+CH3COO]- 270.098311 183.0
[M+Na-2H]- 232.059126 144.8
[M]+ 211.08391142 146.6
[M]- 211.08500858 146.6
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.