CID 294762

Ethyl 2-oxo-2-(1h-pyrrol-2-yl)acetate

Structural Information

Molecular Formula
C8H9NO3
SMILES
CCOC(=O)C(=O)C1=CC=CN1
InChI
InChI=1S/C8H9NO3/c1-2-12-8(11)7(10)6-4-3-5-9-6/h3-5,9H,2H2,1H3
InChIKey
RRGFTCXFRSYMEQ-UHFFFAOYSA-N
Compound name
ethyl 2-oxo-2-(1H-pyrrol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

167.05824 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 134.5
[M+Na]+ 190.04746 141.8
[M-H]- 166.05096 135.5
[M+NH4]+ 185.09206 154.5
[M+K]+ 206.02140 140.7
[M+H-H2O]+ 150.05550 128.4
[M+HCOO]- 212.05644 156.4
[M+CH3COO]- 226.07209 173.7
[M+Na-2H]- 188.03291 137.9
[M]+ 167.05769 134.9
[M]- 167.05879 134.9
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