CID 5277060

Schembl1045959

Structural Information

Molecular Formula
C19H14ClF2NO4
SMILES
C1=CC2=C(C=C1CC3=C(C(=C(C=C3)F)Cl)F)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C19H14ClF2NO4/c20-16-14(21)3-2-11(17(16)22)7-10-1-4-15-12(8-10)18(25)13(19(26)27)9-23(15)5-6-24/h1-4,8-9,24H,5-7H2,(H,26,27)
InChIKey
SDBLEUDWDGANAI-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2,4-difluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

393.05795 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06523 184.9
[M+Na]+ 416.04717 196.7
[M-H]- 392.05067 187.0
[M+NH4]+ 411.09177 196.1
[M+K]+ 432.02111 189.0
[M+H-H2O]+ 376.05521 175.6
[M+HCOO]- 438.05615 196.2
[M+CH3COO]- 452.07180 217.8
[M+Na-2H]- 414.03262 184.9
[M]+ 393.05740 188.1
[M]- 393.05850 188.1
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