CID 488536

8-((2-amino)thioethoxy)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic trifluoroacetic acid salt

Structural Information

Molecular Formula
C16H17FN2O3S
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)SCCN
InChI
InChI=1S/C16H17FN2O3S/c1-8-13-10(9-2-3-9)6-11(16(21)22)15(20)19(13)7-12(17)14(8)23-5-4-18/h6-7,9H,2-5,18H2,1H3,(H,21,22)
InChIKey
WIDZATDIKYJCLE-UHFFFAOYSA-N
Compound name
8-(2-aminoethylsulfanyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0944 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10168 169.4
[M+Na]+ 359.08362 180.4
[M-H]- 335.08712 173.7
[M+NH4]+ 354.12822 178.2
[M+K]+ 375.05756 172.8
[M+H-H2O]+ 319.09166 161.5
[M+HCOO]- 381.09260 183.1
[M+CH3COO]- 395.10825 214.1
[M+Na-2H]- 357.06907 168.8
[M]+ 336.09385 174.5
[M]- 336.09495 174.5
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

No patent data available for this compound.