CID 483508

138059-98-0

Structural Information

Molecular Formula
C18H17F4N3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C(F)(F)F)N4CCNCC4)F)C(=O)O
InChI
InChI=1S/C18H17F4N3O3/c19-12-7-10-14(25(9-1-2-9)8-11(16(10)26)17(27)28)13(18(20,21)22)15(12)24-5-3-23-4-6-24/h7-9,23H,1-6H2,(H,27,28)
InChIKey
XJVFMQZLUIUEKO-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-8-(trifluoromethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

399.1206 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12788 192.9
[M+Na]+ 422.10982 202.6
[M-H]- 398.11332 192.1
[M+NH4]+ 417.15442 195.0
[M+K]+ 438.08376 193.5
[M+H-H2O]+ 382.11786 180.3
[M+HCOO]- 444.11880 198.9
[M+CH3COO]- 458.13445 220.0
[M+Na-2H]- 420.09527 191.2
[M]+ 399.12005 186.7
[M]- 399.12115 186.7
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