CID 54677973

4450-98-0

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

29
References

121
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 157.5
[M+Na]+ 284.08932 165.3
[M-H]- 260.09282 162.0
[M+NH4]+ 279.13392 174.1
[M+K]+ 300.06326 162.5
[M+H-H2O]+ 244.09736 150.3
[M+HCOO]- 306.09830 178.7
[M+CH3COO]- 320.11395 192.6
[M+Na-2H]- 282.07477 158.5
[M]+ 261.09955 159.4
[M]- 261.10065 159.4
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

No patent data available for this compound.