CID 362863

Nsc627269

Structural Information

Molecular Formula
C17H13NO4
SMILES
COC(=O)C1=CC=CC=C1N2C(=O)CC3=CC=CC=C3C2=O
InChI
InChI=1S/C17H13NO4/c1-22-17(21)13-8-4-5-9-14(13)18-15(19)10-11-6-2-3-7-12(11)16(18)20/h2-9H,10H2,1H3
InChIKey
YRAYHMOVHPNTLM-UHFFFAOYSA-N
Compound name
methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.08447 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09175 164.7
[M+Na]+ 318.07369 173.2
[M-H]- 294.07719 171.2
[M+NH4]+ 313.11829 179.5
[M+K]+ 334.04763 169.4
[M+H-H2O]+ 278.08173 156.0
[M+HCOO]- 340.08267 183.9
[M+CH3COO]- 354.09832 203.0
[M+Na-2H]- 316.05914 168.5
[M]+ 295.08392 165.6
[M]- 295.08502 165.6
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.