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

1
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

patents stripe