CID 455557

Schembl5437126

Structural Information

Molecular Formula
C10H13N3O4S
SMILES
CC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)CO
InChI
InChI=1S/C10H13N3O4S/c1-6(15)11-7-2-3-13(10(16)12-7)8-5-18-9(4-14)17-8/h2-3,8-9,14H,4-5H2,1H3,(H,11,12,15,16)/t8-,9+/m1/s1
InChIKey
NKMKJZRNUUXFOB-BDAKNGLRSA-N
Compound name
N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

271.06268 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06996 157.9
[M+Na]+ 294.05190 165.9
[M-H]- 270.05540 162.0
[M+NH4]+ 289.09650 171.7
[M+K]+ 310.02584 163.7
[M+H-H2O]+ 254.05994 150.7
[M+HCOO]- 316.06088 172.8
[M+CH3COO]- 330.07653 192.9
[M+Na-2H]- 292.03735 158.4
[M]+ 271.06213 159.7
[M]- 271.06323 159.7
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