CID 5277092

Chembl549816

Structural Information

Molecular Formula
C21H19ClFNO4
SMILES
CC[C@@H](CO)N1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)F)C(=O)O
InChI
InChI=1S/C21H19ClFNO4/c1-2-14(11-25)24-10-16(21(27)28)20(26)15-9-12(6-7-18(15)24)8-13-4-3-5-17(22)19(13)23/h3-7,9-10,14,25H,2,8,11H2,1H3,(H,27,28)/t14-/m0/s1
InChIKey
FNNYFRCNFHNVAK-AWEZNQCLSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

403.09866 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.10594 190.3
[M+Na]+ 426.08788 200.0
[M-H]- 402.09138 193.2
[M+NH4]+ 421.13248 200.8
[M+K]+ 442.06182 192.9
[M+H-H2O]+ 386.09592 181.7
[M+HCOO]- 448.09686 201.2
[M+CH3COO]- 462.11251 220.7
[M+Na-2H]- 424.07333 189.6
[M]+ 403.09811 194.3
[M]- 403.09921 194.3
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

No patent data available for this compound.