CID 255665

Ethyl 3-oxo-3-(1h-pyrrol-2-yl)propanoate

Structural Information

Molecular Formula
C9H11NO3
SMILES
CCOC(=O)CC(=O)C1=CC=CN1
InChI
InChI=1S/C9H11NO3/c1-2-13-9(12)6-8(11)7-4-3-5-10-7/h3-5,10H,2,6H2,1H3
InChIKey
GPNOESMCLCQOBG-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

181.0739 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 139.2
[M+Na]+ 204.063118 146.0
[M-H]- 180.066624 140.0
[M+NH4]+ 199.107723 158.6
[M+K]+ 220.037058 144.7
[M+H-H2O]+ 164.071160 132.9
[M+HCOO]- 226.072101 160.7
[M+CH3COO]- 240.087751 176.7
[M+Na-2H]- 202.048566 142.1
[M]+ 181.07335142 139.9
[M]- 181.07444858 139.9
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