CID 483109

Schembl8435331

Structural Information

Molecular Formula
C18H19Cl2N3O3
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)Cl
InChI
InChI=1S/C18H19Cl2N3O3/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
DJNIAASUUUJNCK-UHFFFAOYSA-N
Compound name
6,8-dichloro-1-cyclopropyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

395.08035 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.08763 190.2
[M+Na]+ 418.06957 200.7
[M-H]- 394.07307 193.5
[M+NH4]+ 413.11417 194.2
[M+K]+ 434.04351 191.6
[M+H-H2O]+ 378.07761 181.8
[M+HCOO]- 440.07855 192.7
[M+CH3COO]- 454.09420 197.4
[M+Na-2H]- 416.05502 188.1
[M]+ 395.07980 192.2
[M]- 395.08090 192.2
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