CID 9844981

Kw-7158

Structural Information

Molecular Formula
C16H12F3NO5S2
SMILES
C[C@](C(=O)NC1=C2C(=CC=C1)S(=O)(=O)CC3=C(C2=O)SC=C3)(C(F)(F)F)O
InChI
InChI=1S/C16H12F3NO5S2/c1-15(23,16(17,18)19)14(22)20-9-3-2-4-10-11(9)12(21)13-8(5-6-26-13)7-27(10,24)25/h2-6,23H,7H2,1H3,(H,20,22)/t15-/m0/s1
InChIKey
NAFSYPCVPLWHFY-HNNXBMFYSA-N
Compound name
(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

90
Patents

419.0109 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.01818 184.4
[M+Na]+ 442.00012 187.7
[M+NH4]+ 437.04472 188.3
[M+K]+ 457.97406 183.4
[M-H]- 418.00362 179.4
[M+Na-2H]- 439.98557 185.4
[M]+ 419.01035 183.9
[M]- 419.01145 183.9
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