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

6
Patents

361.08963 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.096906 180.8
[M+Na]+ 384.078848 191.8
[M-H]- 360.082354 183.7
[M+NH4]+ 379.123453 193.6
[M+K]+ 400.052788 185.3
[M+H-H2O]+ 344.086890 172.2
[M+HCOO]- 406.087831 190.1
[M+CH3COO]- 420.103481 190.5
[M+Na-2H]- 382.064296 180.0
[M]+ 361.08908142 182.6
[M]- 361.09017858 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