CID 9579394

2-[(e)-[(e)-2-methyl-3-phenyl-prop-2-enylidene]amino]-1-oxo-isoquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C20H16N2O3
SMILES
C/C(=C\C1=CC=CC=C1)/C=N/N2C=C(C3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C20H16N2O3/c1-14(11-15-7-3-2-4-8-15)12-21-22-13-18(20(24)25)16-9-5-6-10-17(16)19(22)23/h2-13H,1H3,(H,24,25)/b14-11+,21-12+
InChIKey
FWIHPNQLMDMVPP-CONBCKQJSA-N
Compound name
2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.1161 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12338 177.0
[M+Na]+ 355.10532 184.5
[M-H]- 331.10882 183.3
[M+NH4]+ 350.14992 189.7
[M+K]+ 371.07926 178.9
[M+H-H2O]+ 315.11336 167.5
[M+HCOO]- 377.11430 198.0
[M+CH3COO]- 391.12995 212.5
[M+Na-2H]- 353.09077 181.1
[M]+ 332.11555 177.8
[M]- 332.11665 177.8
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.