CID 54685215

931398-72-0

Structural Information

Molecular Formula
C19H16N2O5
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O
InChI
InChI=1S/C19H16N2O5/c22-15(23)10-20-18(25)16-17(24)13-8-4-5-9-14(13)21(19(16)26)11-12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H,20,25)(H,22,23)
InChIKey
CAOSCCRYLYQBES-UHFFFAOYSA-N
Compound name
2-[(1-benzyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

166
Patents

352.10593 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11321 179.1
[M+Na]+ 375.09515 186.2
[M-H]- 351.09865 183.1
[M+NH4]+ 370.13975 189.6
[M+K]+ 391.06909 181.6
[M+H-H2O]+ 335.10319 170.1
[M+HCOO]- 397.10413 197.5
[M+CH3COO]- 411.11978 212.3
[M+Na-2H]- 373.08060 182.5
[M]+ 352.10538 180.0
[M]- 352.10648 180.0
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