CID 475917

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H18F3N3O4
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)OC(F)F)N4CCNCC4)F)C(=O)O
InChI
InChI=1S/C18H18F3N3O4/c19-12-7-10-13(24(9-1-2-9)8-11(15(10)25)17(26)27)16(28-18(20)21)14(12)23-5-3-22-4-6-23/h7-9,18,22H,1-6H2,(H,26,27)
InChIKey
RBAUZVSUQJFECV-UHFFFAOYSA-N
Compound name
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

397.12494 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13222 191.9
[M+Na]+ 420.11416 200.7
[M-H]- 396.11766 192.1
[M+NH4]+ 415.15876 193.8
[M+K]+ 436.08810 192.5
[M+H-H2O]+ 380.12220 179.7
[M+HCOO]- 442.12314 199.7
[M+CH3COO]- 456.13879 220.7
[M+Na-2H]- 418.09961 188.9
[M]+ 397.12439 188.3
[M]- 397.12549 188.3
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