CID 122832

116162-74-4

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C18H22FN3O3/c1-18(2,3)22-10-12(17(24)25)16(23)11-8-13(19)15(9-14(11)22)21-6-4-20-5-7-21/h8-10,20H,4-7H2,1-3H3,(H,24,25)
InChIKey
CTXPWRRGJDHGNC-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

347.16452 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 185.0
[M+Na]+ 370.15374 192.2
[M-H]- 346.15724 184.4
[M+NH4]+ 365.19834 193.8
[M+K]+ 386.12768 186.3
[M+H-H2O]+ 330.16178 175.1
[M+HCOO]- 392.16272 193.4
[M+CH3COO]- 406.17837 210.3
[M+Na-2H]- 368.13919 185.7
[M]+ 347.16397 180.3
[M]- 347.16507 180.3
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