CID 3066396

110236-78-7

Structural Information

Molecular Formula
C17H18F2N4O3
SMILES
C1CC1N2C=C(C(=O)C3=C(C(=C(C(=C32)F)N4CCNCC4)F)N)C(=O)O
InChI
InChI=1S/C17H18F2N4O3/c18-11-13(20)10-14(12(19)15(11)22-5-3-21-4-6-22)23(8-1-2-8)7-9(16(10)24)17(25)26/h7-8,21H,1-6,20H2,(H,25,26)
InChIKey
LMOANZHDQSNEII-UHFFFAOYSA-N
Compound name
5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

36
Patents

364.1347 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14198 187.7
[M+Na]+ 387.12392 197.7
[M-H]- 363.12742 189.4
[M+NH4]+ 382.16852 191.0
[M+K]+ 403.09786 188.6
[M+H-H2O]+ 347.13196 176.9
[M+HCOO]- 409.13290 198.1
[M+CH3COO]- 423.14855 194.6
[M+Na-2H]- 385.10937 185.6
[M]+ 364.13415 183.0
[M]- 364.13525 183.0
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