CID 461157

1h-pyrrole-3,4-dicarboxylic acid, 1-ethyl-2-methyl-5-(2-methylpropyl)-, dimethyl ester

Structural Information

Molecular Formula
C15H23NO4
SMILES
CCN1C(=C(C(=C1CC(C)C)C(=O)OC)C(=O)OC)C
InChI
InChI=1S/C15H23NO4/c1-7-16-10(4)12(14(17)19-5)13(15(18)20-6)11(16)8-9(2)3/h9H,7-8H2,1-6H3
InChIKey
AOVRTCRFMPHXMB-UHFFFAOYSA-N
Compound name
dimethyl 1-ethyl-2-methyl-5-(2-methylpropyl)pyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.16272 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.17000 164.8
[M+Na]+ 304.15194 173.0
[M-H]- 280.15544 167.7
[M+NH4]+ 299.19654 182.1
[M+K]+ 320.12588 172.2
[M+H-H2O]+ 264.15998 158.8
[M+HCOO]- 326.16092 185.1
[M+CH3COO]- 340.17657 204.5
[M+Na-2H]- 302.13739 161.6
[M]+ 281.16217 172.1
[M]- 281.16327 172.1
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.