CID 461413

Pd 135723

Structural Information

Molecular Formula
C20H22Cl2FN3O3
SMILES
CCNCC1CCN(C1)C2=C(C3=C(C(=C2F)Cl)C(=O)C(=CN3C4CC4)C(=O)O)Cl
InChI
InChI=1S/C20H22Cl2FN3O3/c1-2-24-7-10-5-6-25(8-10)18-15(22)17-13(14(21)16(18)23)19(27)12(20(28)29)9-26(17)11-3-4-11/h9-11,24H,2-8H2,1H3,(H,28,29)
InChIKey
ZDFSSWPEXPETIR-UHFFFAOYSA-N
Compound name
5,8-dichloro-1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

441.10223 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.10951 196.6
[M+Na]+ 464.09145 207.4
[M-H]- 440.09495 201.7
[M+NH4]+ 459.13605 202.6
[M+K]+ 480.06539 197.8
[M+H-H2O]+ 424.09949 188.8
[M+HCOO]- 486.10043 203.0
[M+CH3COO]- 500.11608 231.2
[M+Na-2H]- 462.07690 192.1
[M]+ 441.10168 201.7
[M]- 441.10278 201.7
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.