CID 3005951

(1-beta-d-arabinofuranosyl)-5-ethyl-2-thiourail

Structural Information

Molecular Formula
C11H16N2O5S
SMILES
CCC1=CN(C(=S)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C11H16N2O5S/c1-2-5-3-13(11(19)12-9(5)17)10-8(16)7(15)6(4-14)18-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,19)/t6-,7-,8+,10-/m1/s1
InChIKey
HVDGRHPLTIFOSK-BDNRQGISSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.078 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08528 162.7
[M+Na]+ 311.06722 172.2
[M-H]- 287.07072 163.4
[M+NH4]+ 306.11182 174.8
[M+K]+ 327.04116 167.5
[M+H-H2O]+ 271.07526 157.0
[M+HCOO]- 333.07620 172.7
[M+CH3COO]- 347.09185 190.1
[M+Na-2H]- 309.05267 160.0
[M]+ 288.07745 163.5
[M]- 288.07855 163.5
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.