CID 483607

116020-28-1

Structural Information

Molecular Formula
C19H21ClFN3O3
SMILES
CCN1CCN(CC1)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H21ClFN3O3/c1-2-22-5-7-23(8-6-22)17-14(21)9-12-16(15(17)20)24(11-3-4-11)10-13(18(12)25)19(26)27/h9-11H,2-8H2,1H3,(H,26,27)
InChIKey
JNRYPTFEBRZZAT-UHFFFAOYSA-N
Compound name
8-chloro-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

393.12555 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13283 195.7
[M+Na]+ 416.11477 206.2
[M-H]- 392.11827 199.5
[M+NH4]+ 411.15937 199.8
[M+K]+ 432.08871 197.5
[M+H-H2O]+ 376.12281 185.2
[M+HCOO]- 438.12375 202.9
[M+CH3COO]- 452.13940 203.0
[M+Na-2H]- 414.10022 193.2
[M]+ 393.12500 197.5
[M]- 393.12610 197.5
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