CID 328505

Nsc306960

Structural Information

Molecular Formula
C17H13NO4
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=O)C(=CN3)C(=O)O
InChI
InChI=1S/C17H13NO4/c19-16-13-7-6-12(22-10-11-4-2-1-3-5-11)8-15(13)18-9-14(16)17(20)21/h1-9H,10H2,(H,18,19)(H,20,21)
InChIKey
ABQKYBVDVAXVNO-UHFFFAOYSA-N
Compound name
4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

295.08447 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09175 164.8
[M+Na]+ 318.07369 173.1
[M-H]- 294.07719 168.8
[M+NH4]+ 313.11829 178.0
[M+K]+ 334.04763 167.8
[M+H-H2O]+ 278.08173 156.3
[M+HCOO]- 340.08267 183.6
[M+CH3COO]- 354.09832 197.9
[M+Na-2H]- 316.05914 170.3
[M]+ 295.08392 165.3
[M]- 295.08502 165.3
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

patents stripe