CID 6451965

2-thioadenosine

Structural Information

Molecular Formula
C10H13N5O4S
SMILES
C1=NC2=C(NC(=S)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C10H13N5O4S/c11-7-4-8(14-10(20)13-7)15(2-12-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1
InChIKey
LTESOZAUMTUKQX-UUOKFMHZSA-N
Compound name
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

632
Patents

299.06882 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07610 166.2
[M+Na]+ 322.05804 175.5
[M+NH4]+ 317.10264 170.3
[M+K]+ 338.03198 175.5
[M-H]- 298.06154 166.1
[M+Na-2H]- 320.04349 166.0
[M]+ 299.06827 167.4
[M]- 299.06937 167.4
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