CID 469552

Pd125353

Structural Information

Molecular Formula
C19H21F2N3O3
SMILES
CC1CNC(CN1C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F)C
InChI
InChI=1S/C19H21F2N3O3/c1-9-7-23(10(2)6-22-9)17-14(20)5-12-16(15(17)21)24(11-3-4-11)8-13(18(12)25)19(26)27/h5,8-11,22H,3-4,6-7H2,1-2H3,(H,26,27)
InChIKey
AFDKZRNHAAEXOR-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(2,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

377.1551 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16238 194.3
[M+Na]+ 400.14432 204.9
[M-H]- 376.14782 196.4
[M+NH4]+ 395.18892 197.8
[M+K]+ 416.11826 195.8
[M+H-H2O]+ 360.15236 183.2
[M+HCOO]- 422.15330 203.4
[M+CH3COO]- 436.16895 220.4
[M+Na-2H]- 398.12977 190.6
[M]+ 377.15455 191.9
[M]- 377.15565 191.9
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