CID 461449

Pd 120818

Structural Information

Molecular Formula
C17H17F2N3O3S
SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2F)N4CCSC4=C(C3=O)C(=O)O)F
InChI
InChI=1S/C17H17F2N3O3S/c1-20-2-4-21(5-3-20)14-10(18)8-9-13(12(14)19)22-6-7-26-16(22)11(15(9)23)17(24)25/h8H,2-7H2,1H3,(H,24,25)
InChIKey
WRWBMJFKZTUVSU-UHFFFAOYSA-N
Compound name
7,9-difluoro-8-(4-methylpiperazin-1-yl)-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

381.09586 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10314 185.6
[M+Na]+ 404.08508 195.3
[M-H]- 380.08858 186.4
[M+NH4]+ 399.12968 197.4
[M+K]+ 420.05902 188.8
[M+H-H2O]+ 364.09312 176.3
[M+HCOO]- 426.09406 190.8
[M+CH3COO]- 440.10971 193.8
[M+Na-2H]- 402.07053 181.7
[M]+ 381.09531 184.0
[M]- 381.09641 184.0
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

No patent data available for this compound.