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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.