CID 821085

5-(ethoxycarbonyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C8H9NO4
SMILES
CCOC(=O)C1=CC=C(N1)C(=O)O
InChI
InChI=1S/C8H9NO4/c1-2-13-8(12)6-4-3-5(9-6)7(10)11/h3-4,9H,2H2,1H3,(H,10,11)
InChIKey
BMQLZHDFXVPFKX-UHFFFAOYSA-N
Compound name
5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

183.05316 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 137.1
[M+Na]+ 206.042378 144.8
[M-H]- 182.045884 137.1
[M+NH4]+ 201.086983 155.9
[M+K]+ 222.016318 143.3
[M+H-H2O]+ 166.050420 131.4
[M+HCOO]- 228.051361 157.7
[M+CH3COO]- 242.067011 174.5
[M+Na-2H]- 204.027826 139.5
[M]+ 183.05261142 137.4
[M]- 183.05370858 137.4
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

patents stripe