CID 5277090

Schembl1045962

Structural Information

Molecular Formula
C22H21ClFNO5
SMILES
CCCOC1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)CCO)CC3=C(C(=CC=C3)Cl)F
InChI
InChI=1S/C22H21ClFNO5/c1-2-8-30-18-11-13(9-14-4-3-5-17(23)19(14)24)10-15-20(18)25(6-7-26)12-16(21(15)27)22(28)29/h3-5,10-12,26H,2,6-9H2,1H3,(H,28,29)
InChIKey
YWJBKCSDTRUECA-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-8-propoxyquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

433.10922 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.11650 198.3
[M+Na]+ 456.09844 208.4
[M-H]- 432.10194 201.3
[M+NH4]+ 451.14304 207.8
[M+K]+ 472.07238 201.5
[M+H-H2O]+ 416.10648 189.1
[M+HCOO]- 478.10742 209.8
[M+CH3COO]- 492.12307 226.2
[M+Na-2H]- 454.08389 197.5
[M]+ 433.10867 204.9
[M]- 433.10977 204.9
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