CID 3000251

C-d4-6-sh-purinenucleoside

Structural Information

Molecular Formula
C11H12N4OS
SMILES
C1[C@@H](C=C[C@@H]1N2C=NC3=C2NC=NC3=S)CO
InChI
InChI=1S/C11H12N4OS/c16-4-7-1-2-8(3-7)15-6-14-9-10(15)12-5-13-11(9)17/h1-2,5-8,16H,3-4H2,(H,12,13,17)/t7-,8+/m1/s1
InChIKey
KPOLRAAYAVQISJ-SFYZADRCSA-N
Compound name
9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

248.07318 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08046 153.3
[M+Na]+ 271.06240 165.8
[M-H]- 247.06590 155.1
[M+NH4]+ 266.10700 170.0
[M+K]+ 287.03634 159.7
[M+H-H2O]+ 231.07044 146.6
[M+HCOO]- 293.07138 167.8
[M+CH3COO]- 307.08703 165.4
[M+Na-2H]- 269.04785 153.9
[M]+ 248.07263 155.1
[M]- 248.07373 155.1
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