CID 490256

5-thiocyanato-2'-deoxyuridine

Structural Information

Molecular Formula
C10H11N3O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)SC#N)CO)O
InChI
InChI=1S/C10H11N3O5S/c11-4-19-7-2-13(10(17)12-9(7)16)8-1-5(15)6(3-14)18-8/h2,5-6,8,14-15H,1,3H2,(H,12,16,17)/t5-,6+,8+/m0/s1
InChIKey
GOVKUNCYSORXMO-SHYZEUOFSA-N
Compound name
[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

285.04193 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.04921 161.1
[M+Na]+ 308.03115 172.1
[M-H]- 284.03465 162.2
[M+NH4]+ 303.07575 172.1
[M+K]+ 324.00509 168.6
[M+H-H2O]+ 268.03919 147.9
[M+HCOO]- 330.04013 170.1
[M+CH3COO]- 344.05578 200.6
[M+Na-2H]- 306.01660 160.1
[M]+ 285.04138 157.3
[M]- 285.04248 157.3
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