CID 506492

Chembl450901

Structural Information

Molecular Formula
C11H16N2O4S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)SSC
InChI
InChI=1S/C11H16N2O4S2/c1-6-4-13(11(16)12-10(6)15)9-3-8(19-18-2)7(5-14)17-9/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9-/m1/s1
InChIKey
HNWDKYWRMBQFDI-HRDYMLBCSA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methyldisulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

304.05515 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06243 163.8
[M+Na]+ 327.04437 173.6
[M-H]- 303.04787 166.5
[M+NH4]+ 322.08897 176.8
[M+K]+ 343.01831 168.6
[M+H-H2O]+ 287.05241 158.1
[M+HCOO]- 349.05335 171.5
[M+CH3COO]- 363.06900 195.4
[M+Na-2H]- 325.02982 160.7
[M]+ 304.05460 167.1
[M]- 304.05570 167.1
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