CID 469556

1-cyclopropyl-6,8-difluoro-7-(3-methylpyrrolidin-1-yl)-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H18F2N2O3
SMILES
CC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C18H18F2N2O3/c1-9-4-5-21(7-9)16-13(19)6-11-15(14(16)20)22(10-2-3-10)8-12(17(11)23)18(24)25/h6,8-10H,2-5,7H2,1H3,(H,24,25)
InChIKey
YBJPMPJCXKNKCJ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-(3-methylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

348.12854 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13582 178.9
[M+Na]+ 371.11776 190.4
[M-H]- 347.12126 184.2
[M+NH4]+ 366.16236 187.3
[M+K]+ 387.09170 182.6
[M+H-H2O]+ 331.12580 169.4
[M+HCOO]- 393.12674 193.3
[M+CH3COO]- 407.14239 215.0
[M+Na-2H]- 369.10321 175.7
[M]+ 348.12799 179.3
[M]- 348.12909 179.3
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

No patent data available for this compound.