CID 16099164

Chembl425295

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](S2)(CO)C=C
InChI
InChI=1S/C12H14N2O3S/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h3-6,9,15H,1,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1
InChIKey
MSHXOHNBOCSVSJ-SKDRFNHKSA-N
Compound name
1-[(2R,5S)-5-ethenyl-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

266.0725 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07978 156.1
[M+Na]+ 289.06172 167.1
[M-H]- 265.06522 158.8
[M+NH4]+ 284.10632 173.6
[M+K]+ 305.03566 161.3
[M+H-H2O]+ 249.06976 150.4
[M+HCOO]- 311.07070 171.1
[M+CH3COO]- 325.08635 188.5
[M+Na-2H]- 287.04717 156.6
[M]+ 266.07195 157.8
[M]- 266.07305 157.8
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.