CID 495012

Nsc640647

Structural Information

Molecular Formula
C11H12F3N5O3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(F)(F)F)O)O)N
InChI
InChI=1S/C11H12F3N5O3S/c12-11(13,14)23-1-4-6(20)7(21)10(22-4)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1H2,(H2,15,16,17)/t4-,6-,7-,10-/m1/s1
InChIKey
SVAPYGHZOUZUSS-KQYNXXCUSA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(trifluoromethylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

351.0613 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.06858 172.2
[M+Na]+ 374.05052 183.7
[M-H]- 350.05402 170.6
[M+NH4]+ 369.09512 182.9
[M+K]+ 390.02446 179.3
[M+H-H2O]+ 334.05856 163.7
[M+HCOO]- 396.05950 180.2
[M+CH3COO]- 410.07515 205.9
[M+Na-2H]- 372.03597 171.1
[M]+ 351.06075 172.1
[M]- 351.06185 172.1
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