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

8
Patents

181.0739 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 139.2
[M+Na]+ 204.06312 146.0
[M-H]- 180.06662 140.0
[M+NH4]+ 199.10772 158.6
[M+K]+ 220.03706 144.7
[M+H-H2O]+ 164.07116 132.9
[M+HCOO]- 226.07210 160.7
[M+CH3COO]- 240.08775 176.7
[M+Na-2H]- 202.04857 142.1
[M]+ 181.07335 139.9
[M]- 181.07445 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