CID 136416849

Mk-8719

Structural Information

Molecular Formula
C9H14F2N2O3S
SMILES
CCN=C1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)C(F)F)O)O
InChI
InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1
InChIKey
UDQTXCHQKHIQMH-KYGLGHNPSA-N
Compound name
(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

41565
Patents

268.0693 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07658 154.6
[M+Na]+ 291.05852 161.2
[M-H]- 267.06202 152.6
[M+NH4]+ 286.10312 170.4
[M+K]+ 307.03246 158.3
[M+H-H2O]+ 251.06656 148.0
[M+HCOO]- 313.06750 162.3
[M+CH3COO]- 327.08315 192.6
[M+Na-2H]- 289.04397 152.7
[M]+ 268.06875 149.8
[M]- 268.06985 149.8
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