CID 5277071

Schembl1046140

Structural Information

Molecular Formula
C19H16ClFN2O4
SMILES
C1=CC(=C(C(=C1)Cl)F)CC2=CC3=C(C(=C2)N)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C19H16ClFN2O4/c20-14-3-1-2-11(16(14)21)6-10-7-12-17(15(22)8-10)23(4-5-24)9-13(18(12)25)19(26)27/h1-3,7-9,24H,4-6,22H2,(H,26,27)
InChIKey
USUGDRJIEVAUGV-UHFFFAOYSA-N
Compound name
8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

390.07828 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.08556 187.6
[M+Na]+ 413.06750 198.4
[M-H]- 389.07100 190.6
[M+NH4]+ 408.11210 198.3
[M+K]+ 429.04144 191.1
[M+H-H2O]+ 373.07554 179.1
[M+HCOO]- 435.07648 200.4
[M+CH3COO]- 449.09213 220.1
[M+Na-2H]- 411.05295 187.7
[M]+ 390.07773 190.3
[M]- 390.07883 190.3
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