CID 6475886

174358-10-2

Structural Information

Molecular Formula
C11H13ClN2O4S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)/C=C/Cl)CO)O
InChI
InChI=1S/C11H13ClN2O4S/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1
InChIKey
XMGVDZBJLKYMNE-PIXDULNESA-N
Compound name
5-[(E)-2-chloroethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.02844 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03572 164.0
[M+Na]+ 327.01766 174.1
[M-H]- 303.02116 165.1
[M+NH4]+ 322.06226 178.1
[M+K]+ 342.99160 166.8
[M+H-H2O]+ 287.02570 158.6
[M+HCOO]- 349.02664 171.8
[M+CH3COO]- 363.04229 190.7
[M+Na-2H]- 325.00311 161.1
[M]+ 304.02789 165.1
[M]- 304.02899 165.1
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.