CID 6479150

Schembl7513171

Structural Information

Molecular Formula
C12H15ClN2O4
SMILES
C1[C@H]([C@@]1(CN2C=C(C(=O)NC2=O)/C=C/Cl)CO)CO
InChI
InChI=1S/C12H15ClN2O4/c13-2-1-8-4-15(11(19)14-10(8)18)6-12(7-17)3-9(12)5-16/h1-2,4,9,16-17H,3,5-7H2,(H,14,18,19)/b2-1+/t9-,12-/m0/s1
InChIKey
UMXAHSRLAPHJKR-HBBIRHGYSA-N
Compound name
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

286.07202 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07930 161.9
[M+Na]+ 309.06124 173.9
[M-H]- 285.06474 163.5
[M+NH4]+ 304.10584 171.7
[M+K]+ 325.03518 166.2
[M+H-H2O]+ 269.06928 156.5
[M+HCOO]- 331.07022 175.4
[M+CH3COO]- 345.08587 193.2
[M+Na-2H]- 307.04669 165.2
[M]+ 286.07147 166.8
[M]- 286.07257 166.8
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.