CID 483591

144633-80-7

Structural Information

Molecular Formula
C19H19F4N3O3
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2C(F)(F)F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H19F4N3O3/c1-9-7-25(5-4-24-9)16-13(20)6-11-15(14(16)19(21,22)23)26(10-2-3-10)8-12(17(11)27)18(28)29/h6,8-10,24H,2-5,7H2,1H3,(H,28,29)
InChIKey
QMWGEAJFSCQHHS-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

413.13626 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14354 197.7
[M+Na]+ 436.12548 207.8
[M-H]- 412.12898 197.1
[M+NH4]+ 431.17008 199.5
[M+K]+ 452.09942 198.5
[M+H-H2O]+ 396.13352 185.2
[M+HCOO]- 458.13446 203.3
[M+CH3COO]- 472.15011 224.1
[M+Na-2H]- 434.11093 194.8
[M]+ 413.13571 192.3
[M]- 413.13681 192.3
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