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

literature stripe

Patent stripe

patents stripe