CID 5277018

Schembl1044507

Structural Information

Molecular Formula
C19H15ClFNO4
SMILES
C1=CC2=C(C=C1CC3=C(C=C(C=C3)F)Cl)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C19H15ClFNO4/c20-16-9-13(21)3-2-12(16)7-11-1-4-17-14(8-11)18(24)15(19(25)26)10-22(17)5-6-23/h1-4,8-10,23H,5-7H2,(H,25,26)
InChIKey
HPXSMERLZFVPRW-UHFFFAOYSA-N
Compound name
6-[(2-chloro-4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

375.06735 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.07463 182.0
[M+Na]+ 398.05657 192.9
[M-H]- 374.06007 185.2
[M+NH4]+ 393.10117 193.8
[M+K]+ 414.03051 185.6
[M+H-H2O]+ 358.06461 173.5
[M+HCOO]- 420.06555 194.5
[M+CH3COO]- 434.08120 213.9
[M+Na-2H]- 396.04202 183.4
[M]+ 375.06680 185.9
[M]- 375.06790 185.9
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