CID 1487908

477851-17-5

Structural Information

Molecular Formula
C16H12N2O3
SMILES
C1=CC=C2C(=C1)C(=CN(C2=O)CC3=CC=CC=N3)C(=O)O
InChI
InChI=1S/C16H12N2O3/c19-15-13-7-2-1-6-12(13)14(16(20)21)10-18(15)9-11-5-3-4-8-17-11/h1-8,10H,9H2,(H,20,21)
InChIKey
WZOIFWOCPPQSKZ-UHFFFAOYSA-N
Compound name
1-oxo-2-(pyridin-2-ylmethyl)isoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

280.08478 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.092056 162.1
[M+Na]+ 303.073998 171.5
[M-H]- 279.077504 166.2
[M+NH4]+ 298.118603 175.3
[M+K]+ 319.047938 166.2
[M+H-H2O]+ 263.082040 152.8
[M+HCOO]- 325.082981 181.2
[M+CH3COO]- 339.098631 173.4
[M+Na-2H]- 301.059446 168.6
[M]+ 280.08423142 163.1
[M]- 280.08532858 163.1
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.