CID 2137

Amfonelic acid

Structural Information

Molecular Formula
C18H16N2O3
SMILES
CCN1C=C(C(=O)C2=C1N=C(C=C2)CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)
InChIKey
WHHHJDGNBVQNAU-UHFFFAOYSA-N
Compound name
7-benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

100
References

432
Patents

308.1161 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.123376 171.5
[M+Na]+ 331.105318 180.8
[M-H]- 307.108824 175.6
[M+NH4]+ 326.149923 183.8
[M+K]+ 347.079258 175.2
[M+H-H2O]+ 291.113360 162.0
[M+HCOO]- 353.114301 189.8
[M+CH3COO]- 367.129951 204.9
[M+Na-2H]- 329.090766 176.1
[M]+ 308.11555142 173.5
[M]- 308.11664858 173.5
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