CID 461412

Pd 134545

Structural Information

Molecular Formula
C19H23ClFN3O3
SMILES
CCNCC1CCN(C1)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)CC)F
InChI
InChI=1S/C19H23ClFN3O3/c1-3-22-8-11-5-6-24(9-11)17-14(21)7-12-16(15(17)20)23(4-2)10-13(18(12)25)19(26)27/h7,10-11,22H,3-6,8-9H2,1-2H3,(H,26,27)
InChIKey
SUELZMVHSJHELN-UHFFFAOYSA-N
Compound name
8-chloro-1-ethyl-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

3
Patents

395.1412 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14848 192.7
[M+Na]+ 418.13042 202.0
[M-H]- 394.13392 195.5
[M+NH4]+ 413.17502 204.7
[M+K]+ 434.10436 194.9
[M+H-H2O]+ 378.13846 184.1
[M+HCOO]- 440.13940 204.1
[M+CH3COO]- 454.15505 223.5
[M+Na-2H]- 416.11587 189.6
[M]+ 395.14065 194.9
[M]- 395.14175 194.9
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