CID 5277077

Schembl1046572

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

403.09866 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.10594 191.8
[M+Na]+ 426.08788 202.1
[M-H]- 402.09138 195.0
[M+NH4]+ 421.13248 202.4
[M+K]+ 442.06182 195.1
[M+H-H2O]+ 386.09592 183.5
[M+HCOO]- 448.09686 201.9
[M+CH3COO]- 462.11251 220.2
[M+Na-2H]- 424.07333 193.1
[M]+ 403.09811 195.8
[M]- 403.09921 195.8
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.