CID 6474955

Oxathiolane nucleoside

Structural Information

Molecular Formula
C10H11BrN2O4S
SMILES
C1[C@@H](S[C@@H](O1)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)7-5-17-8(4-14)18-7/h1-3,7-8,14H,4-5H2,(H,12,15,16)/b2-1+/t7-,8-/m1/s1
InChIKey
WTEBTXWQAAHZCX-XLNBVVSQSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
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

No literature data available for this compound.

Patent stripe

patents stripe