CID 468596

Amq3

Structural Information

Molecular Formula
C17H16F2N2O4S
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCS(=O)CC4)F)C(=O)O
InChI
InChI=1S/C17H16F2N2O4S/c18-12-7-10-14(13(19)15(12)20-3-5-26(25)6-4-20)21(9-1-2-9)8-11(16(10)22)17(23)24/h7-9H,1-6H2,(H,23,24)
InChIKey
ZYVUIPWISGVDMR-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-4-oxo-7-(1-oxo-1,4-thiazinan-4-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

382.0799 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.08718 182.3
[M+Na]+ 405.06912 192.8
[M-H]- 381.07262 186.6
[M+NH4]+ 400.11372 187.7
[M+K]+ 421.04306 185.2
[M+H-H2O]+ 365.07716 172.3
[M+HCOO]- 427.07810 190.5
[M+CH3COO]- 441.09375 190.6
[M+Na-2H]- 403.05457 179.7
[M]+ 382.07935 183.3
[M]- 382.08045 183.3
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.