CID 9579388

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

Structural Information

Molecular Formula
C17H11BrN2O3
SMILES
C1=CC=C(C(=C1)/C=N/N2C=C(C3=CC=CC=C3C2=O)C(=O)O)Br
InChI
InChI=1S/C17H11BrN2O3/c18-15-8-4-1-5-11(15)9-19-20-10-14(17(22)23)12-6-2-3-7-13(12)16(20)21/h1-10H,(H,22,23)/b19-9+
InChIKey
IIJYXPZFXXYQQB-DJKKODMXSA-N
Compound name
2-[(E)-(2-bromophenyl)methylideneamino]-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.9953 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.00258 173.2
[M+Na]+ 392.98452 184.8
[M-H]- 368.98802 182.2
[M+NH4]+ 388.02912 188.5
[M+K]+ 408.95846 172.4
[M+H-H2O]+ 352.99256 170.5
[M+HCOO]- 414.99350 193.3
[M+CH3COO]- 429.00915 213.5
[M+Na-2H]- 390.96997 180.0
[M]+ 369.99475 193.2
[M]- 369.99585 193.2
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.