CID 6476647

2,4(1h,3h)-pyrimidinedione, 5-[(2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-

Structural Information

Molecular Formula
C13H15BrN2O4
SMILES
C1[C@@H](C2C[C@@]2([C@H]1O)CO)N3C=C(C(=O)NC3=O)/C=C/Br
InChI
InChI=1S/C13H15BrN2O4/c14-2-1-7-5-16(12(20)15-11(7)19)9-3-10(18)13(6-17)4-8(9)13/h1-2,5,8-10,17-18H,3-4,6H2,(H,15,19,20)/b2-1+/t8?,9-,10-,13+/m0/s1
InChIKey
DNFFZQMJVSAHIL-YKPKZBJASA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.0215 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.02878 170.4
[M+Na]+ 365.01072 185.2
[M-H]- 341.01422 175.6
[M+NH4]+ 360.05532 183.9
[M+K]+ 380.98466 170.2
[M+H-H2O]+ 325.01876 171.1
[M+HCOO]- 387.01970 184.7
[M+CH3COO]- 401.03535 200.8
[M+Na-2H]- 362.99617 173.6
[M]+ 342.02095 190.3
[M]- 342.02205 190.3
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.