CID 226756

5462-32-8

Structural Information

Molecular Formula
C13H19NO4
SMILES
CCOC(=O)C1=C(N(C(=C1C)C(=O)OCC)C)C
InChI
InChI=1S/C13H19NO4/c1-6-17-12(15)10-8(3)11(13(16)18-7-2)14(5)9(10)4/h6-7H2,1-5H3
InChIKey
GMKILXWDKRXSNM-UHFFFAOYSA-N
Compound name
diethyl 1,3,5-trimethylpyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

253.13141 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13869 155.8
[M+Na]+ 276.12063 165.1
[M-H]- 252.12413 159.0
[M+NH4]+ 271.16523 174.4
[M+K]+ 292.09457 164.3
[M+H-H2O]+ 236.12867 150.0
[M+HCOO]- 298.12961 177.8
[M+CH3COO]- 312.14526 197.6
[M+Na-2H]- 274.10608 154.8
[M]+ 253.13086 163.0
[M]- 253.13196 163.0
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