CID 54677973

Ebpc

Structural Information

Molecular Formula
C14H15NO4
SMILES
CCOC(=O)C1=C(C(=O)N(C1)CC2=CC=CC=C2)O
InChI
InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3
InChIKey
IGYRPDIWSYGHMY-UHFFFAOYSA-N
Compound name
ethyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

53
Patents

261.1001 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10738 159.4
[M+Na]+ 284.08932 170.5
[M+NH4]+ 279.13392 165.5
[M+K]+ 300.06326 167.3
[M-H]- 260.09282 160.4
[M+Na-2H]- 282.07477 164.1
[M]+ 261.09955 160.9
[M]- 261.10065 160.9
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