CID 5277051

Chembl203443

Structural Information

Molecular Formula
C20H17ClFNO5
SMILES
COC1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)F)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C20H17ClFNO5/c1-28-17-9-16-13(19(25)14(20(26)27)10-23(16)5-6-24)8-12(17)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,24H,5-7H2,1H3,(H,26,27)
InChIKey
QYFLJDZFSUYSQK-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

31
Patents

405.07794 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08522 189.2
[M+Na]+ 428.06716 200.2
[M-H]- 404.07066 192.6
[M+NH4]+ 423.11176 199.8
[M+K]+ 444.04110 193.7
[M+H-H2O]+ 388.07520 180.4
[M+HCOO]- 450.07614 201.4
[M+CH3COO]- 464.09179 220.4
[M+Na-2H]- 426.05261 189.5
[M]+ 405.07739 195.2
[M]- 405.07849 195.2
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

No patent data available for this compound.