CID 9579384

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

Structural Information

Molecular Formula
C17H12N2O3
SMILES
C1=CC=C(C=C1)/C=N/N2C=C(C3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C17H12N2O3/c20-16-14-9-5-4-8-13(14)15(17(21)22)11-19(16)18-10-12-6-2-1-3-7-12/h1-11H,(H,21,22)/b18-10+
InChIKey
XLWOTSGYSROGKT-VCHYOVAHSA-N
Compound name
2-[(E)-benzylideneamino]-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.08478 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09206 164.2
[M+Na]+ 315.07400 173.1
[M-H]- 291.07750 171.0
[M+NH4]+ 310.11860 178.7
[M+K]+ 331.04794 168.1
[M+H-H2O]+ 275.08204 155.1
[M+HCOO]- 337.08298 187.1
[M+CH3COO]- 351.09863 204.0
[M+Na-2H]- 313.05945 171.1
[M]+ 292.08423 165.4
[M]- 292.08533 165.4
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.