CID 4604107

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

Structural Information

Molecular Formula
C17H19NO4
SMILES
CCOC(=O)C1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C17H19NO4/c1-4-21-16(19)14-11(2)15(18-12(14)3)17(20)22-10-13-8-6-5-7-9-13/h5-9,18H,4,10H2,1-3H3
InChIKey
GPUIVIKFEHKBON-UHFFFAOYSA-N
Compound name
2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

301.1314 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13868 170.2
[M+Na]+ 324.12062 177.5
[M-H]- 300.12412 174.7
[M+NH4]+ 319.16522 185.2
[M+K]+ 340.09456 174.3
[M+H-H2O]+ 284.12866 162.6
[M+HCOO]- 346.12960 190.8
[M+CH3COO]- 360.14525 201.4
[M+Na-2H]- 322.10607 169.4
[M]+ 301.13085 173.9
[M]- 301.13195 173.9
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

No patent data available for this compound.