CID 6476966

5-((e)-2-bromo-vinyl)-1-(3,4-dihydroxy-5-hydroxymethyl-5-methyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H15BrN2O6
SMILES
CC1([C@H]([C@@H]([C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/Br)O)O)CO
InChI
InChI=1S/C12H15BrN2O6/c1-12(5-16)8(18)7(17)10(21-12)15-4-6(2-3-13)9(19)14-11(15)20/h2-4,7-8,10,16-18H,5H2,1H3,(H,14,19,20)/b3-2+/t7-,8-,10+,12?/m0/s1
InChIKey
TWGCXANMURMPBI-YWWTXDKASA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.01135 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.01863 166.6
[M+Na]+ 385.00057 178.9
[M-H]- 361.00407 169.9
[M+NH4]+ 380.04517 180.8
[M+K]+ 400.97451 167.0
[M+H-H2O]+ 345.00861 166.7
[M+HCOO]- 407.00955 179.5
[M+CH3COO]- 421.02520 199.4
[M+Na-2H]- 382.98602 169.0
[M]+ 362.01080 185.1
[M]- 362.01190 185.1
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.