CID 483417

99735-00-9

Structural Information

Molecular Formula
C19H21F2N3O3
SMILES
CNCC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H21F2N3O3/c1-22-7-10-4-5-23(8-10)17-14(20)6-12-16(15(17)21)24(11-2-3-11)9-13(18(12)25)19(26)27/h6,9-11,22H,2-5,7-8H2,1H3,(H,26,27)
InChIKey
XKGVOPJHIWQLRX-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

377.1551 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16238 185.2
[M+Na]+ 400.14432 195.4
[M-H]- 376.14782 190.3
[M+NH4]+ 395.18892 192.2
[M+K]+ 416.11826 187.3
[M+H-H2O]+ 360.15236 175.6
[M+HCOO]- 422.15330 200.4
[M+CH3COO]- 436.16895 222.8
[M+Na-2H]- 398.12977 182.4
[M]+ 377.15455 185.5
[M]- 377.15565 185.5
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