CID 5273968

1-(2-deoxy-2-methylene-4-thio-|a-d-erythro-pentofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C(=C)[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C11H14N2O4S/c1-5-3-13(11(17)12-9(5)16)10-6(2)8(15)7(4-14)18-10/h3,7-8,10,14-15H,2,4H2,1H3,(H,12,16,17)/t7-,8+,10+/m1/s1
InChIKey
JRHOAMHGOVRBJM-WEDXCCLWSA-N
Compound name
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylidenethiolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.0674 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07468 158.2
[M+Na]+ 293.05662 168.5
[M-H]- 269.06012 159.6
[M+NH4]+ 288.10122 173.0
[M+K]+ 309.03056 162.6
[M+H-H2O]+ 253.06466 152.4
[M+HCOO]- 315.06560 170.4
[M+CH3COO]- 329.08125 189.0
[M+Na-2H]- 291.04207 155.0
[M]+ 270.06685 158.0
[M]- 270.06795 158.0
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.