CID 483108

101987-76-2

Structural Information

Molecular Formula
C18H19ClFN3O3
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C18H19ClFN3O3/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
VVDWMIBWDRTATF-UHFFFAOYSA-N
Compound name
8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

26
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

literature stripe

Patent stripe

patents stripe