CID 597427

3-ethyl-1h-pyrrole-2-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C9H13NO2
SMILES
CCC1=C(NC=C1)C(=O)OCC
InChI
InChI=1S/C9H13NO2/c1-3-7-5-6-10-8(7)9(11)12-4-2/h5-6,10H,3-4H2,1-2H3
InChIKey
PCHHGQICKZNXND-UHFFFAOYSA-N
Compound name
ethyl 3-ethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

167.09464 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 136.5
[M+Na]+ 190.08386 144.4
[M-H]- 166.08736 137.6
[M+NH4]+ 185.12846 157.1
[M+K]+ 206.05780 142.6
[M+H-H2O]+ 150.09190 130.6
[M+HCOO]- 212.09284 158.7
[M+CH3COO]- 226.10849 175.8
[M+Na-2H]- 188.06931 139.9
[M]+ 167.09409 137.6
[M]- 167.09519 137.6
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