CID 5272136

115365-32-7

Structural Information

Molecular Formula
C14H18BrN2O9P
SMILES
CCOC(=O)P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/Br)O
InChI
InChI=1S/C14H18BrN2O9P/c1-2-24-14(21)27(22,23)25-7-10-9(18)5-11(26-10)17-6-8(3-4-15)12(19)16-13(17)20/h3-4,6,9-11,18H,2,5,7H2,1H3,(H,22,23)(H,16,19,20)/b4-3+/t9-,10+,11+/m0/s1
InChIKey
AEVBVGMQKSOOJA-BJPDOBEOSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-ethoxycarbonylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.99332 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.00060 195.8
[M+Na]+ 490.98254 204.2
[M-H]- 466.98604 198.3
[M+NH4]+ 486.02714 204.0
[M+K]+ 506.95648 194.8
[M+H-H2O]+ 450.99058 191.7
[M+HCOO]- 512.99152 211.9
[M+CH3COO]- 527.00717 218.5
[M+Na-2H]- 488.96799 194.1
[M]+ 467.99277 217.2
[M]- 467.99387 217.2
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

No patent data available for this compound.