CID 462063

Amq5

Structural Information

Molecular Formula
C17H16F2N2O3S
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCSCC4)F)C(=O)O
InChI
InChI=1S/C17H16F2N2O3S/c18-12-7-10-14(13(19)15(12)20-3-5-25-6-4-20)21(9-1-2-9)8-11(16(10)22)17(23)24/h7-9H,1-6H2,(H,23,24)
InChIKey
LXQKRMWLZNCAFF-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

366.08496 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.09224 178.4
[M+Na]+ 389.07418 188.2
[M-H]- 365.07768 182.5
[M+NH4]+ 384.11878 184.4
[M+K]+ 405.04812 180.7
[M+H-H2O]+ 349.08222 168.2
[M+HCOO]- 411.08316 186.6
[M+CH3COO]- 425.09881 186.6
[M+Na-2H]- 387.05963 176.4
[M]+ 366.08441 178.2
[M]- 366.08551 178.2
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