CID 483104

Schembl8438107

Structural Information

Molecular Formula
C21H23ClFN3O4
SMILES
CC(=O)CCN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)Cl
InChI
InChI=1S/C21H23ClFN3O4/c1-12(27)4-5-24-6-8-25(9-7-24)19-16(22)10-14-18(17(19)23)26(13-2-3-13)11-15(20(14)28)21(29)30/h10-11,13H,2-9H2,1H3,(H,29,30)
InChIKey
GPNBTHFZUDDUNO-UHFFFAOYSA-N
Compound name
6-chloro-1-cyclopropyl-8-fluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

435.1361 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.14338 203.9
[M+Na]+ 458.12532 213.2
[M-H]- 434.12882 207.5
[M+NH4]+ 453.16992 206.0
[M+K]+ 474.09926 204.7
[M+H-H2O]+ 418.13336 193.5
[M+HCOO]- 480.13430 209.9
[M+CH3COO]- 494.14995 229.9
[M+Na-2H]- 456.11077 199.8
[M]+ 435.13555 206.6
[M]- 435.13665 206.6
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.