CID 5277079

Schembl1044441

Structural Information

Molecular Formula
C21H19ClFNO6
SMILES
COC1=C(C2=C(C=C1CC3=C(C(=CC=C3)Cl)F)C(=O)C(=CN2CCO)C(=O)O)OC
InChI
InChI=1S/C21H19ClFNO6/c1-29-19-12(8-11-4-3-5-15(22)16(11)23)9-13-17(20(19)30-2)24(6-7-25)10-14(18(13)26)21(27)28/h3-5,9-10,25H,6-8H2,1-2H3,(H,27,28)
InChIKey
UUWCRBIHCBWCNS-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7,8-dimethoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

435.0885 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09578 196.1
[M+Na]+ 458.07772 207.1
[M-H]- 434.08122 199.6
[M+NH4]+ 453.12232 205.6
[M+K]+ 474.05166 201.5
[M+H-H2O]+ 418.08576 187.1
[M+HCOO]- 480.08670 208.1
[M+CH3COO]- 494.10235 226.9
[M+Na-2H]- 456.06317 195.3
[M]+ 435.08795 204.2
[M]- 435.08905 204.2
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

patents stripe