CID 465450

Pd121285

Structural Information

Molecular Formula
C17H16F2N2O4
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCC(C4)O)F)C(=O)O
InChI
InChI=1S/C17H16F2N2O4/c18-12-5-10-14(13(19)15(12)20-4-3-9(22)6-20)21(8-1-2-8)7-11(16(10)23)17(24)25/h5,7-9,22H,1-4,6H2,(H,24,25)
InChIKey
JXHDOAFSJCDZAD-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

350.10782 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11510 176.5
[M+Na]+ 373.09704 187.9
[M-H]- 349.10054 180.8
[M+NH4]+ 368.14164 184.1
[M+K]+ 389.07098 180.0
[M+H-H2O]+ 333.10508 167.7
[M+HCOO]- 395.10602 190.0
[M+CH3COO]- 409.12167 212.2
[M+Na-2H]- 371.08249 173.8
[M]+ 350.10727 176.5
[M]- 350.10837 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.