CID 483416

104455-87-0

Structural Information

Molecular Formula
C19H21ClFN3O3
SMILES
CNCC1CCN(C1)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H21ClFN3O3/c1-22-7-10-4-5-23(8-10)17-14(21)6-12-16(15(17)20)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
WCDUXUABVKUUBJ-UHFFFAOYSA-N
Compound name
8-chloro-1-cyclopropyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.12555 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13283 188.6
[M+Na]+ 416.11477 199.1
[M-H]- 392.11827 194.5
[M+NH4]+ 411.15937 195.7
[M+K]+ 432.08871 190.3
[M+H-H2O]+ 376.12281 180.3
[M+HCOO]- 438.12375 200.3
[M+CH3COO]- 452.13940 223.6
[M+Na-2H]- 414.10022 185.8
[M]+ 393.12500 191.8
[M]- 393.12610 191.8
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.