CID 9579385

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

Structural Information

Molecular Formula
C17H11ClN2O3
SMILES
C1=CC=C2C(=C1)C(=CN(C2=O)/N=C/C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C17H11ClN2O3/c18-12-7-5-11(6-8-12)9-19-20-10-15(17(22)23)13-3-1-2-4-14(13)16(20)21/h1-10H,(H,22,23)/b19-9+
InChIKey
FWNWSMTVUVSXGQ-DJKKODMXSA-N
Compound name
2-[(E)-(4-chlorophenyl)methylideneamino]-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.0458 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.05308 170.8
[M+Na]+ 349.03502 181.3
[M-H]- 325.03852 177.6
[M+NH4]+ 344.07962 185.1
[M+K]+ 365.00896 174.9
[M+H-H2O]+ 309.04306 162.5
[M+HCOO]- 371.04400 189.1
[M+CH3COO]- 385.05965 208.9
[M+Na-2H]- 347.02047 176.4
[M]+ 326.04525 174.8
[M]- 326.04635 174.8
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.