CID 512747

1-[(2r,3s)-2,3-bis(hydroxymethyl)cyclobutyl]-5-(2-chlorovinyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H15ClN2O4
SMILES
C1[C@@H]([C@H](C1N2C=C(C(=O)NC2=O)C=CCl)CO)CO
InChI
InChI=1S/C12H15ClN2O4/c13-2-1-7-4-15(12(19)14-11(7)18)10-3-8(5-16)9(10)6-17/h1-2,4,8-10,16-17H,3,5-6H2,(H,14,18,19)/t8-,9-,10?/m1/s1
InChIKey
LOCKBQBUZNXDFM-MGRQHWMJSA-N
Compound name
1-[(2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-5-(2-chloroethenyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.07202 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07930 158.5
[M+Na]+ 309.06124 167.1
[M-H]- 285.06474 158.7
[M+NH4]+ 304.10584 164.7
[M+K]+ 325.03518 163.6
[M+H-H2O]+ 269.06928 146.6
[M+HCOO]- 331.07022 169.9
[M+CH3COO]- 345.08587 194.9
[M+Na-2H]- 307.04669 159.2
[M]+ 286.07147 167.8
[M]- 286.07257 167.8
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.