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]+ 184.06044 137.1
[M+Na]+ 206.04238 144.8
[M-H]- 182.04588 137.1
[M+NH4]+ 201.08698 155.9
[M+K]+ 222.01632 143.3
[M+H-H2O]+ 166.05042 131.4
[M+HCOO]- 228.05136 157.7
[M+CH3COO]- 242.06701 174.5
[M+Na-2H]- 204.02783 139.5
[M]+ 183.05261 137.4
[M]- 183.05371 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