CID 3061269

78945-93-4

Structural Information

Molecular Formula
C21H20N2O2
SMILES
COC(=O)C1=C(C2=CC=CC=C2C(=N1)N3CCCC3)C4=CC=CC=C4
InChI
InChI=1S/C21H20N2O2/c1-25-21(24)19-18(15-9-3-2-4-10-15)16-11-5-6-12-17(16)20(22-19)23-13-7-8-14-23/h2-6,9-12H,7-8,13-14H2,1H3
InChIKey
FEGQKTJLDMNHCC-UHFFFAOYSA-N
Compound name
methyl 4-phenyl-1-pyrrolidin-1-ylisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.15247 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15975 180.1
[M+Na]+ 355.14169 186.6
[M-H]- 331.14519 187.6
[M+NH4]+ 350.18629 193.1
[M+K]+ 371.11563 181.0
[M+H-H2O]+ 315.14973 169.5
[M+HCOO]- 377.15067 197.8
[M+CH3COO]- 391.16632 190.0
[M+Na-2H]- 353.12714 181.3
[M]+ 332.15192 178.9
[M]- 332.15302 178.9
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.