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

literature stripe

Patent stripe

patents stripe