CID 224709

4-(ethoxycarbonyl)-3,5-dimethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C10H13NO4
SMILES
CCOC(=O)C1=C(NC(=C1C)C(=O)O)C
InChI
InChI=1S/C10H13NO4/c1-4-15-10(14)7-5(2)8(9(12)13)11-6(7)3/h11H,4H2,1-3H3,(H,12,13)
InChIKey
DXKYHAPIBYYLJR-UHFFFAOYSA-N
Compound name
4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

37
Patents

211.08446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.09174 144.8
[M+Na]+ 234.07368 153.4
[M-H]- 210.07718 145.1
[M+NH4]+ 229.11828 163.1
[M+K]+ 250.04762 151.5
[M+H-H2O]+ 194.08172 139.4
[M+HCOO]- 256.08266 164.6
[M+CH3COO]- 270.09831 183.0
[M+Na-2H]- 232.05913 144.8
[M]+ 211.08391 146.6
[M]- 211.08501 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

patents stripe