CID 6475885

Schembl8997787

Structural Information

Molecular Formula
C12H16N2O4S
SMILES
C/C=C/C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C12H16N2O4S/c1-2-3-7-5-14(12(18)13-11(7)17)10-4-8(16)9(6-15)19-10/h2-3,5,8-10,15-16H,4,6H2,1H3,(H,13,17,18)/b3-2+/t8-,9+,10+/m0/s1
InChIKey
ACSHDTTZFALFTK-YJCWOPNRSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

284.08307 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09035 162.8
[M+Na]+ 307.07229 172.0
[M-H]- 283.07579 163.7
[M+NH4]+ 302.11689 176.9
[M+K]+ 323.04623 165.8
[M+H-H2O]+ 267.08033 156.6
[M+HCOO]- 329.08127 174.9
[M+CH3COO]- 343.09692 190.0
[M+Na-2H]- 305.05774 159.8
[M]+ 284.08252 162.5
[M]- 284.08362 162.5
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