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]+ 253.11829 155.7
[M+Na]+ 275.10023 164.7
[M-H]- 251.10373 156.5
[M+NH4]+ 270.14483 168.5
[M+K]+ 291.07417 159.8
[M+H-H2O]+ 235.10827 148.1
[M+HCOO]- 297.10921 171.7
[M+CH3COO]- 311.12486 187.9
[M+Na-2H]- 273.08568 157.8
[M]+ 252.11046 153.1
[M]- 252.11156 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.