CID 14555961

Chembl3250877

Structural Information

Molecular Formula
C9H13N5O2S
SMILES
CSC1=NC(=C2C(=N1)N(C=N2)CC(CO)O)N
InChI
InChI=1S/C9H13N5O2S/c1-17-9-12-7(10)6-8(13-9)14(4-11-6)2-5(16)3-15/h4-5,15-16H,2-3H2,1H3,(H2,10,12,13)
InChIKey
TVEDKTJBLSPYDG-UHFFFAOYSA-N
Compound name
3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

255.079 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08628 153.9
[M+Na]+ 278.06822 164.7
[M-H]- 254.07172 151.5
[M+NH4]+ 273.11282 167.8
[M+K]+ 294.04216 159.9
[M+H-H2O]+ 238.07626 146.9
[M+HCOO]- 300.07720 167.1
[M+CH3COO]- 314.09285 191.3
[M+Na-2H]- 276.05367 156.1
[M]+ 255.07845 157.3
[M]- 255.07955 157.3
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