CID 75526

Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate

Structural Information

Molecular Formula
C12H17NO4
SMILES
CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)C
InChI
InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3
InChIKey
XSBSXJAYEPDGSF-UHFFFAOYSA-N
Compound name
diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

3531
Patents

239.11575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.123026 153.3
[M+Na]+ 262.104968 161.6
[M-H]- 238.108474 154.8
[M+NH4]+ 257.149573 171.4
[M+K]+ 278.078908 160.2
[M+H-H2O]+ 222.113010 147.4
[M+HCOO]- 284.113951 174.1
[M+CH3COO]- 298.129601 190.8
[M+Na-2H]- 260.090416 152.9
[M]+ 239.11520142 157.8
[M]- 239.11629858 157.8
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

patents stripe