CID 10156040

Asp-3258

Structural Information

Molecular Formula
C20H19ClN2O3
SMILES
CCN1C2=C(C=CC(=N2)C)C(=C(C1=O)CCC(=O)O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C20H19ClN2O3/c1-3-23-19-15(8-7-12(2)22-19)18(13-5-4-6-14(21)11-13)16(20(23)26)9-10-17(24)25/h4-8,11H,3,9-10H2,1-2H3,(H,24,25)
InChIKey
XYFVLSWIYKWKTC-UHFFFAOYSA-N
Compound name
3-[4-(3-chlorophenyl)-1-ethyl-7-methyl-2-oxo-1,8-naphthyridin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

36
Patents

370.10843 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11571 185.9
[M+Na]+ 393.09765 196.9
[M-H]- 369.10115 190.2
[M+NH4]+ 388.14225 197.3
[M+K]+ 409.07159 189.6
[M+H-H2O]+ 353.10569 177.0
[M+HCOO]- 415.10663 199.0
[M+CH3COO]- 429.12228 216.9
[M+Na-2H]- 391.08310 187.6
[M]+ 370.10788 191.8
[M]- 370.10898 191.8
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

patents stripe