CID 470446

Chembl100567

Structural Information

Molecular Formula
C21H21NO3
SMILES
CCOC(=O)C1=CN(C=C1C2=CC=C(C=C2)OC)CC3=CC=CC=C3
InChI
InChI=1S/C21H21NO3/c1-3-25-21(23)20-15-22(13-16-7-5-4-6-8-16)14-19(20)17-9-11-18(24-2)12-10-17/h4-12,14-15H,3,13H2,1-2H3
InChIKey
XHYIEQLPFFXJLA-UHFFFAOYSA-N
Compound name
ethyl 1-benzyl-4-(4-methoxyphenyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.15213 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15941 180.6
[M+Na]+ 358.14135 187.8
[M-H]- 334.14485 189.3
[M+NH4]+ 353.18595 194.4
[M+K]+ 374.11529 183.4
[M+H-H2O]+ 318.14939 171.0
[M+HCOO]- 380.15033 203.2
[M+CH3COO]- 394.16598 210.2
[M+Na-2H]- 356.12680 181.2
[M]+ 335.15158 184.7
[M]- 335.15268 184.7
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.