CID 9579403

2-[(e)-(4-methoxycarbonyl-1-oxo-2-isoquinolyl)iminomethyl]benzoic acid

Structural Information

Molecular Formula
C19H14N2O5
SMILES
COC(=O)C1=CN(C(=O)C2=CC=CC=C21)/N=C/C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C19H14N2O5/c1-26-19(25)16-11-21(17(22)15-9-5-4-8-14(15)16)20-10-12-6-2-3-7-13(12)18(23)24/h2-11H,1H3,(H,23,24)/b20-10+
InChIKey
GYJNWNJVBDGKOQ-KEBDBYFISA-N
Compound name
2-[(E)-(4-methoxycarbonyl-1-oxoisoquinolin-2-yl)iminomethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.09027 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09755 178.0
[M+Na]+ 373.07949 186.3
[M-H]- 349.08299 184.8
[M+NH4]+ 368.12409 190.0
[M+K]+ 389.05343 182.6
[M+H-H2O]+ 333.08753 168.4
[M+HCOO]- 395.08847 199.6
[M+CH3COO]- 409.10412 215.3
[M+Na-2H]- 371.06494 182.2
[M]+ 350.08972 181.7
[M]- 350.09082 181.7
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.