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]+ 310.107376 169.4
[M+Na]+ 332.089318 177.4
[M-H]- 308.092824 175.6
[M+NH4]+ 327.133923 183.5
[M+K]+ 348.063258 173.4
[M+H-H2O]+ 292.097360 160.4
[M+HCOO]- 354.098301 188.2
[M+CH3COO]- 368.113951 206.0
[M+Na-2H]- 330.074766 172.6
[M]+ 309.09955142 170.6
[M]- 309.10064858 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.