CID 461877

Pd 135522

Structural Information

Molecular Formula
C18H20ClF2N3O3
SMILES
CC1CN(CC(N1)C)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)CCF)F
InChI
InChI=1S/C18H20ClF2N3O3/c1-9-6-24(7-10(2)22-9)16-13(21)5-11-15(14(16)19)23(4-3-20)8-12(17(11)25)18(26)27/h5,8-10,22H,3-4,6-7H2,1-2H3,(H,26,27)
InChIKey
ILBPTDLMJAFBID-UHFFFAOYSA-N
Compound name
8-chloro-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

399.11612 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12340 192.0
[M+Na]+ 422.10534 202.3
[M-H]- 398.10884 190.6
[M+NH4]+ 417.14994 200.3
[M+K]+ 438.07928 194.1
[M+H-H2O]+ 382.11338 181.6
[M+HCOO]- 444.11432 196.4
[M+CH3COO]- 458.12997 220.7
[M+Na-2H]- 420.09079 188.7
[M]+ 399.11557 190.4
[M]- 399.11667 190.4
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

No patent data available for this compound.