CID 16073848

Schembl6698530

Structural Information

Molecular Formula
C22H17ClN2O5
SMILES
C1=CC(=CC=C1CNC(=O)C2=CN(C3=C(C2=O)C=C(C=C3)C#CCO)CC(=O)O)Cl
InChI
InChI=1S/C22H17ClN2O5/c23-16-6-3-15(4-7-16)11-24-22(30)18-12-25(13-20(27)28)19-8-5-14(2-1-9-26)10-17(19)21(18)29/h3-8,10,12,26H,9,11,13H2,(H,24,30)(H,27,28)
InChIKey
BQIZAKPJRPEQKT-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(3-hydroxyprop-1-ynyl)-4-oxoquinolin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

424.0826 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08988 202.5
[M+Na]+ 447.07182 212.8
[M-H]- 423.07532 203.6
[M+NH4]+ 442.11642 209.9
[M+K]+ 463.04576 203.5
[M+H-H2O]+ 407.07986 188.5
[M+HCOO]- 469.08080 210.3
[M+CH3COO]- 483.09645 226.7
[M+Na-2H]- 445.05727 201.4
[M]+ 424.08205 200.0
[M]- 424.08315 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe