CID 688199

Diethyl 3,4-pyrroledicarboxylate

Structural Information

Molecular Formula
C10H13NO4
SMILES
CCOC(=O)C1=CNC=C1C(=O)OCC
InChI
InChI=1S/C10H13NO4/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3
InChIKey
QKXBVVVYILIRDO-UHFFFAOYSA-N
Compound name
diethyl 1H-pyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

211.08446 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.09174 145.9
[M+Na]+ 234.07368 153.2
[M-H]- 210.07718 146.9
[M+NH4]+ 229.11828 164.4
[M+K]+ 250.04762 152.1
[M+H-H2O]+ 194.08172 139.6
[M+HCOO]- 256.08266 167.3
[M+CH3COO]- 270.09831 182.3
[M+Na-2H]- 232.05913 147.7
[M]+ 211.08391 148.7
[M]- 211.08501 148.7
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