CID 510985

1-[(1s,4r,5s)-5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](C=C2)CO)O
InChI
InChI=1S/C12H16N2O4/c1-7-5-14(12(18)13-11(7)17)9-3-2-8(6-15)10(16)4-9/h2-3,5,8-10,15-16H,4,6H2,1H3,(H,13,17,18)/t8-,9-,10+/m1/s1
InChIKey
GHPKQVIZVAXDFT-BBBLOLIVSA-N
Compound name
1-[(1S,4R,5S)-5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.11101 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 155.7
[M+Na]+ 275.100228 164.7
[M-H]- 251.103734 156.5
[M+NH4]+ 270.144833 168.5
[M+K]+ 291.074168 159.8
[M+H-H2O]+ 235.108270 148.1
[M+HCOO]- 297.109211 171.7
[M+CH3COO]- 311.124861 187.9
[M+Na-2H]- 273.085676 157.8
[M]+ 252.11046142 153.1
[M]- 252.11155858 153.1
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

No patent data available for this compound.