CID 138678543

1-[(1r,3s,4s)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C13H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](C2)(CO)C#C)O
InChI
InChI=1S/C13H16N2O4/c1-3-13(7-16)5-9(4-10(13)17)15-6-8(2)11(18)14-12(15)19/h1,6,9-10,16-17H,4-5,7H2,2H3,(H,14,18,19)/t9-,10-,13+/m0/s1
InChIKey
JIEWXBFDVGFHIL-OUJBWJOFSA-N
Compound name
1-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

264.111 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11828 158.3
[M+Na]+ 287.10022 169.9
[M-H]- 263.10372 157.5
[M+NH4]+ 282.14482 172.4
[M+K]+ 303.07416 163.2
[M+H-H2O]+ 247.10826 146.0
[M+HCOO]- 309.10920 169.6
[M+CH3COO]- 323.12485 195.9
[M+Na-2H]- 285.08567 158.0
[M]+ 264.11045 151.0
[M]- 264.11155 151.0
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