CID 3005953

1-(beta-d-arabinofuranosyl)-5-vinyl-2-thiouracil

Structural Information

Molecular Formula
C11H14N2O5S
SMILES
C=CC1=CN(C(=S)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C11H14N2O5S/c1-2-5-3-13(11(19)12-9(5)17)10-8(16)7(15)6(4-14)18-10/h2-3,6-8,10,14-16H,1,4H2,(H,12,17,19)/t6-,7-,8+,10-/m1/s1
InChIKey
BWMVXMCDUSBOJL-BDNRQGISSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.06235 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06963 162.1
[M+Na]+ 309.05157 171.9
[M-H]- 285.05507 162.8
[M+NH4]+ 304.09617 174.1
[M+K]+ 325.02551 166.5
[M+H-H2O]+ 269.05961 156.4
[M+HCOO]- 331.06055 172.3
[M+CH3COO]- 345.07620 189.5
[M+Na-2H]- 307.03702 159.3
[M]+ 286.06180 162.1
[M]- 286.06290 162.1
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

No patent data available for this compound.