CID 16099166

1-[(2r,5r)-5-ethynyl-5-(hydroxymethyl)-2h-thiophen-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](S2)(CO)C#C
InChI
InChI=1S/C12H12N2O3S/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1
InChIKey
CTTKETPAGRVQFM-SKDRFNHKSA-N
Compound name
1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-thiophen-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.05685 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.064126 161.1
[M+Na]+ 287.046068 174.1
[M-H]- 263.049574 162.2
[M+NH4]+ 282.090673 176.5
[M+K]+ 303.020008 167.4
[M+H-H2O]+ 247.054110 149.1
[M+HCOO]- 309.055051 170.6
[M+CH3COO]- 323.070701 195.1
[M+Na-2H]- 285.031516 160.4
[M]+ 264.05630142 157.1
[M]- 264.05739858 157.1
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

No patent data available for this compound.