CID 362861

Ethyl 4-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

Structural Information

Molecular Formula
C18H15NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=O)CC3=CC=CC=C3C2=O
InChI
InChI=1S/C18H15NO4/c1-2-23-18(22)12-7-9-14(10-8-12)19-16(20)11-13-5-3-4-6-15(13)17(19)21/h3-10H,2,11H2,1H3
InChIKey
WODLXPUSDXNVEF-UHFFFAOYSA-N
Compound name
ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

0
Patents

309.1001 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 169.4
[M+Na]+ 332.08932 177.4
[M-H]- 308.09282 175.6
[M+NH4]+ 327.13392 183.5
[M+K]+ 348.06326 173.4
[M+H-H2O]+ 292.09736 160.4
[M+HCOO]- 354.09830 188.2
[M+CH3COO]- 368.11395 206.0
[M+Na-2H]- 330.07477 172.6
[M]+ 309.09955 170.6
[M]- 309.10065 170.6
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.