CID 9579390

2-[(e)-(2-carboxyphenyl)methyleneamino]-1-oxo-isoquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C18H12N2O5
SMILES
C1=CC=C(C(=C1)/C=N/N2C=C(C3=CC=CC=C3C2=O)C(=O)O)C(=O)O
InChI
InChI=1S/C18H12N2O5/c21-16-14-8-4-3-7-13(14)15(18(24)25)10-20(16)19-9-11-5-1-2-6-12(11)17(22)23/h1-10H,(H,22,23)(H,24,25)/b19-9+
InChIKey
DNCQRDLKMUYKCC-DJKKODMXSA-N
Compound name
2-[(E)-(2-carboxyphenyl)methylideneamino]-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.07462 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08190 173.3
[M+Na]+ 359.06384 181.6
[M-H]- 335.06734 178.9
[M+NH4]+ 354.10844 185.1
[M+K]+ 375.03778 177.3
[M+H-H2O]+ 319.07188 164.3
[M+HCOO]- 381.07282 193.8
[M+CH3COO]- 395.08847 210.8
[M+Na-2H]- 357.04929 177.6
[M]+ 336.07407 175.0
[M]- 336.07517 175.0
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.