CID 3008584

5'-et-dthd

Structural Information

Molecular Formula
C11H12N2O4
SMILES
C#CC1=CN(C(=O)N=C1)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C11H12N2O4/c1-2-7-4-12-11(16)13(5-7)10-3-8(15)9(6-14)17-10/h1,4-5,8-10,14-15H,3,6H2/t8-,9+,10+/m0/s1
InChIKey
VXALRNVDFHPLAC-IVZWLZJFSA-N
Compound name
5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

236.07971 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.086986 147.1
[M+Na]+ 259.068928 157.8
[M-H]- 235.072434 147.3
[M+NH4]+ 254.113533 159.5
[M+K]+ 275.042868 154.0
[M+H-H2O]+ 219.076970 133.5
[M+HCOO]- 281.077911 159.3
[M+CH3COO]- 295.093561 192.5
[M+Na-2H]- 257.054376 148.4
[M]+ 236.07916142 141.2
[M]- 236.08025858 141.2
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