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

literature stripe

Patent stripe

patents stripe