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

literature stripe

Patent stripe

patents stripe