CID 459972

182868-35-5

Structural Information

Molecular Formula
C18H19BrFN3O3
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2Br)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C18H19BrFN3O3/c1-9-7-22(5-4-21-9)16-13(20)6-11-15(14(16)19)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
ZBTVXBLYDBQQDF-UHFFFAOYSA-N
Compound name
8-bromo-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

423.0594 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06668 196.3
[M+Na]+ 446.04862 208.5
[M-H]- 422.05212 201.8
[M+NH4]+ 441.09322 202.1
[M+K]+ 462.02256 193.2
[M+H-H2O]+ 406.05666 192.8
[M+HCOO]- 468.05760 205.2
[M+CH3COO]- 482.07325 205.0
[M+Na-2H]- 444.03407 195.4
[M]+ 423.05885 212.0
[M]- 423.05995 212.0
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