CID 6479193

Schembl2920962

Structural Information

Molecular Formula
C10H11BrN2O4S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=C(C(=O)NC2=O)/C=C/Br
InChI
InChI=1S/C10H11BrN2O4S/c11-2-1-6-3-13(10(16)12-9(6)15)7-5-18-8(4-14)17-7/h1-3,7-8,14H,4-5H2,(H,12,15,16)/b2-1+/t7-,8+/m1/s1
InChIKey
GDKCXUHZXJMDEJ-FLPBZWPXSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

333.96228 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.96956 155.5
[M+Na]+ 356.95150 168.5
[M-H]- 332.95500 161.2
[M+NH4]+ 351.99610 171.0
[M+K]+ 372.92544 156.1
[M+H-H2O]+ 316.95954 155.6
[M+HCOO]- 378.96048 167.5
[M+CH3COO]- 392.97613 194.8
[M+Na-2H]- 354.93695 157.4
[M]+ 333.96173 175.2
[M]- 333.96283 175.2
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