CID 451879

3'-ethynyl-arat

Structural Information

Molecular Formula
C12H14N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)C#C)O
InChI
InChI=1S/C12H14N2O5/c1-3-7-8(5-15)19-11(9(7)16)14-4-6(2)10(17)13-12(14)18/h1,4,7-9,11,15-16H,5H2,2H3,(H,13,17,18)/t7-,8-,9+,11-/m1/s1
InChIKey
ZMEWUTQYJCMMHP-SDNRWEOFSA-N
Compound name
1-[(2R,3S,4S,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

266.09027 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09755 155.2
[M+Na]+ 289.07949 166.6
[M-H]- 265.08299 154.8
[M+NH4]+ 284.12409 166.2
[M+K]+ 305.05343 162.2
[M+H-H2O]+ 249.08753 142.1
[M+HCOO]- 311.08847 166.0
[M+CH3COO]- 325.10412 197.1
[M+Na-2H]- 287.06494 154.3
[M]+ 266.08972 149.4
[M]- 266.09082 149.4
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