CID 6450913

1-((2-acetoxyethoxy)methyl)-(e)-5-(2-bromovinyl)uracil

Structural Information

Molecular Formula
C11H13BrN2O5
SMILES
CC(=O)OC1=NC(=O)N(C=C1/C=C/Br)COCCO
InChI
InChI=1S/C11H13BrN2O5/c1-8(16)19-10-9(2-3-12)6-14(11(17)13-10)7-18-5-4-15/h2-3,6,15H,4-5,7H2,1H3/b3-2+
InChIKey
CREULSUQBQXJNJ-NSCUHMNNSA-N
Compound name
[5-[(E)-2-bromoethenyl]-1-(2-hydroxyethoxymethyl)-2-oxopyrimidin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.0008 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.00808 158.0
[M+Na]+ 354.99002 169.7
[M-H]- 330.99352 160.6
[M+NH4]+ 350.03462 172.8
[M+K]+ 370.96396 158.6
[M+H-H2O]+ 314.99806 156.2
[M+HCOO]- 376.99900 176.0
[M+CH3COO]- 391.01465 200.4
[M+Na-2H]- 352.97547 162.9
[M]+ 332.00025 181.4
[M]- 332.00135 181.4
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

No patent data available for this compound.