CID 469554

Pd118013

Structural Information

Molecular Formula
C18H19F2N3O3
SMILES
CNC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C18H19F2N3O3/c1-21-9-4-5-22(7-9)16-13(19)6-11-15(14(16)20)23(10-2-3-10)8-12(17(11)24)18(25)26/h6,8-10,21H,2-5,7H2,1H3,(H,25,26)
InChIKey
DQVLLYIAIRCOFN-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

363.13943 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.14671 181.1
[M+Na]+ 386.12865 191.8
[M-H]- 362.13215 186.4
[M+NH4]+ 381.17325 188.7
[M+K]+ 402.10259 183.8
[M+H-H2O]+ 346.13669 171.7
[M+HCOO]- 408.13763 196.7
[M+CH3COO]- 422.15328 220.0
[M+Na-2H]- 384.11410 178.8
[M]+ 363.13888 181.1
[M]- 363.13998 181.1
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

No patent data available for this compound.