CID 451970

3'-propargyl-ddc

Structural Information

Molecular Formula
C12H15N3O3
SMILES
C#CC[C@H]1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C12H15N3O3/c1-2-3-8-6-11(18-9(8)7-16)15-5-4-10(13)14-12(15)17/h1,4-5,8-9,11,16H,3,6-7H2,(H2,13,14,17)/t8-,9+,11+/m0/s1
InChIKey
WYUSGDMUKGOCFH-IQJOONFLSA-N
Compound name
4-amino-1-[(2R,4S,5S)-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

249.11134 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11862 153.5
[M+Na]+ 272.10056 163.3
[M-H]- 248.10406 154.1
[M+NH4]+ 267.14516 165.4
[M+K]+ 288.07450 159.2
[M+H-H2O]+ 232.10860 139.1
[M+HCOO]- 294.10954 166.7
[M+CH3COO]- 308.12519 199.4
[M+Na-2H]- 270.08601 154.0
[M]+ 249.11079 146.6
[M]- 249.11189 146.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe