CID 363112

Nsc627680

Structural Information

Molecular Formula
C19H19NO3
SMILES
CCOC(=O)C1C(=O)C2=CC=CC=C2CN1CC3=CC=CC=C3
InChI
InChI=1S/C19H19NO3/c1-2-23-19(22)17-18(21)16-11-7-6-10-15(16)13-20(17)12-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3
InChIKey
PFNJNATXIZKLCR-UHFFFAOYSA-N
Compound name
ethyl 2-benzyl-4-oxo-1,3-dihydroisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1365 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14378 172.6
[M+Na]+ 332.12572 179.0
[M-H]- 308.12922 178.1
[M+NH4]+ 327.17032 186.6
[M+K]+ 348.09966 174.6
[M+H-H2O]+ 292.13376 163.2
[M+HCOO]- 354.13470 190.6
[M+CH3COO]- 368.15035 206.2
[M+Na-2H]- 330.11117 175.8
[M]+ 309.13595 172.9
[M]- 309.13705 172.9
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.