CID 4123958

2-benzyl 4-ethyl 5-formyl-3-methyl-1h-pyrrole-2,4-dicarboxylate

Structural Information

Molecular Formula
C17H17NO5
SMILES
CCOC(=O)C1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C=O
InChI
InChI=1S/C17H17NO5/c1-3-22-16(20)14-11(2)15(18-13(14)9-19)17(21)23-10-12-7-5-4-6-8-12/h4-9,18H,3,10H2,1-2H3
InChIKey
QJUBKPBMUDBERC-UHFFFAOYSA-N
Compound name
2-O-benzyl 4-O-ethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1107 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11798 171.6
[M+Na]+ 338.09992 179.0
[M-H]- 314.10342 176.1
[M+NH4]+ 333.14452 185.8
[M+K]+ 354.07386 175.9
[M+H-H2O]+ 298.10796 163.9
[M+HCOO]- 360.10890 192.6
[M+CH3COO]- 374.12455 202.8
[M+Na-2H]- 336.08537 171.0
[M]+ 315.11015 176.0
[M]- 315.11125 176.0
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.