CID 5277085

Schembl1046153

Structural Information

Molecular Formula
C22H21ClFNO5
SMILES
CC(C)OC1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)F)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C22H21ClFNO5/c1-12(2)30-19-10-18-15(21(27)16(22(28)29)11-25(18)6-7-26)9-14(19)8-13-4-3-5-17(23)20(13)24/h3-5,9-12,26H,6-8H2,1-2H3,(H,28,29)
InChIKey
WJFMHZKOQODCSL-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

433.10922 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.11650 197.3
[M+Na]+ 456.09844 207.1
[M-H]- 432.10194 200.4
[M+NH4]+ 451.14304 206.7
[M+K]+ 472.07238 200.8
[M+H-H2O]+ 416.10648 188.5
[M+HCOO]- 478.10742 207.9
[M+CH3COO]- 492.12307 227.1
[M+Na-2H]- 454.08389 195.6
[M]+ 433.10867 203.5
[M]- 433.10977 203.5
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