CID 3069131

84339-00-4

Structural Information

Molecular Formula
C17H16FN3O3S
SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2)N4C=CSC4=C(C3=O)C(=O)O)F
InChI
InChI=1S/C17H16FN3O3S/c1-19-2-4-20(5-3-19)13-9-12-10(8-11(13)18)15(22)14(17(23)24)16-21(12)6-7-25-16/h6-9H,2-5H2,1H3,(H,23,24)
InChIKey
PWWGCHOOEGIWEM-UHFFFAOYSA-N
Compound name
7-fluoro-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

361.08963 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09691 180.8
[M+Na]+ 384.07885 191.8
[M-H]- 360.08235 183.7
[M+NH4]+ 379.12345 193.6
[M+K]+ 400.05279 185.3
[M+H-H2O]+ 344.08689 172.2
[M+HCOO]- 406.08783 190.1
[M+CH3COO]- 420.10348 190.5
[M+Na-2H]- 382.06430 180.0
[M]+ 361.08908 182.6
[M]- 361.09018 182.6
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