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]+ 265.06413 161.1
[M+Na]+ 287.04607 174.1
[M-H]- 263.04957 162.2
[M+NH4]+ 282.09067 176.5
[M+K]+ 303.02001 167.4
[M+H-H2O]+ 247.05411 149.1
[M+HCOO]- 309.05505 170.6
[M+CH3COO]- 323.07070 195.1
[M+Na-2H]- 285.03152 160.4
[M]+ 264.05630 157.1
[M]- 264.05740 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.