CID 456904

2'-deoxy-5-ethyl-4'-thiouridine

Structural Information

Molecular Formula
C11H16N2O4S
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C11H16N2O4S/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
InChIKey
ONBZWIKPRXQNFE-DJLDLDEBSA-N
Compound name
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

272.08307 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09035 158.9
[M+Na]+ 295.07229 168.2
[M-H]- 271.07579 160.0
[M+NH4]+ 290.11689 173.5
[M+K]+ 311.04623 162.8
[M+H-H2O]+ 255.08033 152.8
[M+HCOO]- 317.08127 171.1
[M+CH3COO]- 331.09692 188.4
[M+Na-2H]- 293.05774 156.4
[M]+ 272.08252 159.1
[M]- 272.08362 159.1
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