CID 5277017

Schembl1043675

Structural Information

Molecular Formula
C19H15F2NO4
SMILES
C1=CC(=C(C(=C1)F)F)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C19H15F2NO4/c20-15-3-1-2-12(17(15)21)8-11-4-5-16-13(9-11)18(24)14(19(25)26)10-22(16)6-7-23/h1-5,9-10,23H,6-8H2,(H,25,26)
InChIKey
RVLVAYCCTIOOHK-UHFFFAOYSA-N
Compound name
6-[(2,3-difluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

359.09692 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10420 180.8
[M+Na]+ 382.08614 190.9
[M-H]- 358.08964 182.7
[M+NH4]+ 377.13074 192.0
[M+K]+ 398.06008 184.5
[M+H-H2O]+ 342.09418 170.4
[M+HCOO]- 404.09512 196.5
[M+CH3COO]- 418.11077 213.0
[M+Na-2H]- 380.07159 181.7
[M]+ 359.09637 181.0
[M]- 359.09747 181.0
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