CID 470447

Chembl99273

Structural Information

Molecular Formula
C21H20FNO3
SMILES
CCOC(=O)C1=CN(C=C1C2=CC=C(C=C2)OC)CC3=CC=C(C=C3)F
InChI
InChI=1S/C21H20FNO3/c1-3-26-21(24)20-14-23(12-15-4-8-17(22)9-5-15)13-19(20)16-6-10-18(25-2)11-7-16/h4-11,13-14H,3,12H2,1-2H3
InChIKey
DWYNYKLTOWXZPM-UHFFFAOYSA-N
Compound name
ethyl 1-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

353.14273 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.15001 183.4
[M+Na]+ 376.13195 191.6
[M-H]- 352.13545 191.1
[M+NH4]+ 371.17655 196.7
[M+K]+ 392.10589 186.8
[M+H-H2O]+ 336.13999 173.1
[M+HCOO]- 398.14093 204.9
[M+CH3COO]- 412.15658 214.0
[M+Na-2H]- 374.11740 182.8
[M]+ 353.14218 186.9
[M]- 353.14328 186.9
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.