CID 147270

7-(3-amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-(trifluoromethyl)-3-quinolinecarboxylic acid

Structural Information

Molecular Formula
C18H17F4N3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C(F)(F)F)N4CCC(C4)N)F)C(=O)O
InChI
InChI=1S/C18H17F4N3O3/c19-12-5-10-14(25(9-1-2-9)7-11(16(10)26)17(27)28)13(18(20,21)22)15(12)24-4-3-8(23)6-24/h5,7-9H,1-4,6,23H2,(H,27,28)
InChIKey
LHFGKSNSZPZEPC-UHFFFAOYSA-N
Compound name
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
Patents

399.1206 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12788 184.6
[M+Na]+ 422.10982 195.5
[M-H]- 398.11332 187.0
[M+NH4]+ 417.15442 190.4
[M+K]+ 438.08376 187.0
[M+H-H2O]+ 382.11786 174.2
[M+HCOO]- 444.11880 195.8
[M+CH3COO]- 458.13445 224.5
[M+Na-2H]- 420.09527 181.5
[M]+ 399.12005 181.0
[M]- 399.12115 181.0
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