CID 476055

Syn1193

Structural Information

Molecular Formula
C20H20FN5O4
SMILES
COC1=C2C(=CC(=C1N3CCC(C3)N4C=CN=N4)F)C(=O)C(=CN2C5CC5)C(=O)O
InChI
InChI=1S/C20H20FN5O4/c1-30-19-16-13(18(27)14(20(28)29)10-25(16)11-2-3-11)8-15(21)17(19)24-6-4-12(9-24)26-7-5-22-23-26/h5,7-8,10-12H,2-4,6,9H2,1H3,(H,28,29)
InChIKey
TVXONVWWGIXZKT-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[3-(triazol-1-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

413.14993 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15721 203.7
[M+Na]+ 436.13915 215.5
[M-H]- 412.14265 210.2
[M+NH4]+ 431.18375 206.7
[M+K]+ 452.11309 206.7
[M+H-H2O]+ 396.14719 193.4
[M+HCOO]- 458.14813 218.0
[M+CH3COO]- 472.16378 211.6
[M+Na-2H]- 434.12460 198.9
[M]+ 413.14938 207.8
[M]- 413.15048 207.8
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