CID 6479136

Chembl3143631

Structural Information

Molecular Formula
C12H16N2O4S
SMILES
C/C=C/C1=CN(C(=O)NC1=S)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C12H16N2O4S/c1-2-3-7-5-14(12(17)13-11(7)19)10-4-8(16)9(6-15)18-10/h2-3,5,8-10,15-16H,4,6H2,1H3,(H,13,17,19)/b3-2+/t8-,9+,10+/m0/s1
InChIKey
HVBIEYLSLPPGEY-YJCWOPNRSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

284.08307 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09035 163.3
[M+Na]+ 307.07229 172.8
[M-H]- 283.07579 165.0
[M+NH4]+ 302.11689 176.2
[M+K]+ 323.04623 167.4
[M+H-H2O]+ 267.08033 157.2
[M+HCOO]- 329.08127 174.6
[M+CH3COO]- 343.09692 190.2
[M+Na-2H]- 305.05774 160.9
[M]+ 284.08252 163.6
[M]- 284.08362 163.6
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