CID 16728161

Chembl374444

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=CC(S2)(CO)CO
InChI
InChI=1S/C11H14N2O4S/c1-7-4-13(10(17)12-9(7)16)8-2-3-11(5-14,6-15)18-8/h2-4,8,14-15H,5-6H2,1H3,(H,12,16,17)/t8-/m1/s1
InChIKey
FEQUSEZNELTYSA-MRVPVSSYSA-N
Compound name
1-[(2R)-5,5-bis(hydroxymethyl)-2H-thiophen-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.0674 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07468 156.1
[M+Na]+ 293.05662 166.4
[M-H]- 269.06012 157.5
[M+NH4]+ 288.10122 172.6
[M+K]+ 309.03056 161.2
[M+H-H2O]+ 253.06466 150.6
[M+HCOO]- 315.06560 169.8
[M+CH3COO]- 329.08125 186.2
[M+Na-2H]- 291.04207 156.9
[M]+ 270.06685 157.7
[M]- 270.06795 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.