CID 9579389

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

Structural Information

Molecular Formula
C17H11N3O5
SMILES
C1=CC=C2C(=C1)C(=CN(C2=O)/N=C/C3=CC=C(C=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H11N3O5/c21-16-14-4-2-1-3-13(14)15(17(22)23)10-19(16)18-9-11-5-7-12(8-6-11)20(24)25/h1-10H,(H,22,23)/b18-9+
InChIKey
QNEXMBROLAMVHM-GIJQJNRQSA-N
Compound name
2-[(E)-(4-nitrophenyl)methylideneamino]-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.0699 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07718 172.2
[M+Na]+ 360.05912 179.3
[M-H]- 336.06262 179.0
[M+NH4]+ 355.10372 183.6
[M+K]+ 376.03306 171.2
[M+H-H2O]+ 320.06716 167.1
[M+HCOO]- 382.06810 195.7
[M+CH3COO]- 396.08375 206.3
[M+Na-2H]- 358.04457 180.2
[M]+ 337.06935 172.3
[M]- 337.07045 172.3
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.