CID 452948

Sddu

Structural Information

Molecular Formula
C8H10N2O4S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=CC(=O)NC2=O
InChI
InChI=1S/C8H10N2O4S/c11-3-7-14-6(4-15-7)10-2-1-5(12)9-8(10)13/h1-2,6-7,11H,3-4H2,(H,9,12,13)/t6-,7+/m1/s1
InChIKey
BNVOMPQTQUUYHU-RQJHMYQMSA-N
Compound name
1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

37
Patents

230.03613 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04341 145.5
[M+Na]+ 253.02535 155.2
[M-H]- 229.02885 148.5
[M+NH4]+ 248.06995 160.7
[M+K]+ 268.99929 152.2
[M+H-H2O]+ 213.03339 139.2
[M+HCOO]- 275.03433 159.6
[M+CH3COO]- 289.04998 179.2
[M+Na-2H]- 251.01080 146.8
[M]+ 230.03558 146.2
[M]- 230.03668 146.2
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

patents stripe