CID 5277073

Schembl1046854

Structural Information

Molecular Formula
C20H16ClF2NO5
SMILES
COC1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)CCO)CC3=C(C=CC(=C3F)Cl)F
InChI
InChI=1S/C20H16ClF2NO5/c1-29-16-8-10(6-11-15(22)3-2-14(21)17(11)23)7-12-18(16)24(4-5-25)9-13(19(12)26)20(27)28/h2-3,7-9,25H,4-6H2,1H3,(H,27,28)
InChIKey
BIVYPZOCQSCVHN-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2,6-difluorophenyl)methyl]-1-(2-hydroxyethyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

423.0685 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.07578 192.0
[M+Na]+ 446.05772 203.9
[M-H]- 422.06122 194.4
[M+NH4]+ 441.10232 202.1
[M+K]+ 462.03166 197.1
[M+H-H2O]+ 406.06576 182.5
[M+HCOO]- 468.06670 203.2
[M+CH3COO]- 482.08235 224.4
[M+Na-2H]- 444.04317 191.0
[M]+ 423.06795 197.4
[M]- 423.06905 197.4
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.