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

literature stripe

Patent stripe

patents stripe