CID 11630277

Chembl203862

Structural Information

Molecular Formula
C10H14N2O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H](S2)CO)CO
InChI
InChI=1S/C10H14N2O4S/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(4-14)17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7-,9-/m1/s1
InChIKey
UZVSTWDOIZSTII-ZXFLCMHBSA-N
Compound name
1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.0674 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07468 152.5
[M+Na]+ 281.05662 159.6
[M-H]- 257.06012 152.7
[M+NH4]+ 276.10122 159.0
[M+K]+ 297.03056 157.9
[M+H-H2O]+ 241.06466 139.5
[M+HCOO]- 303.06560 163.3
[M+CH3COO]- 317.08125 190.4
[M+Na-2H]- 279.04207 151.4
[M]+ 258.06685 161.8
[M]- 258.06795 161.8
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.