CID 483098

Schembl8437432

Structural Information

Molecular Formula
C18H19ClFN3O3
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)Cl
InChI
InChI=1S/C18H19ClFN3O3/c1-9-7-22(5-4-21-9)16-13(19)6-11-15(14(16)20)23(10-2-3-10)8-12(17(11)24)18(25)26/h6,8-10,21H,2-5,7H2,1H3,(H,25,26)
InChIKey
QKTJDFKKXVNMKA-UHFFFAOYSA-N
Compound name
6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

379.1099 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.11718 190.1
[M+Na]+ 402.09912 200.7
[M-H]- 378.10262 193.0
[M+NH4]+ 397.14372 194.2
[M+K]+ 418.07306 191.5
[M+H-H2O]+ 362.10716 180.4
[M+HCOO]- 424.10810 196.4
[M+CH3COO]- 438.12375 197.5
[M+Na-2H]- 400.08457 188.0
[M]+ 379.10935 190.1
[M]- 379.11045 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe