CID 510988

2(1h)-pyrimidinone, 4-amino-1-[(1s,4r,5s)-5-hydroxy-4-(hydroxymethyl)-2-cyclohexen-1-yl]-5-methyl-

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](C=C2)CO)O
InChI
InChI=1S/C12H17N3O3/c1-7-5-15(12(18)14-11(7)13)9-3-2-8(6-16)10(17)4-9/h2-3,5,8-10,16-17H,4,6H2,1H3,(H2,13,14,18)/t8-,9-,10+/m1/s1
InChIKey
JGDZXCWLOPITSE-BBBLOLIVSA-N
Compound name
4-amino-1-[(1S,4R,5S)-5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.127 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13428 157.9
[M+Na]+ 274.11622 166.4
[M-H]- 250.11972 159.6
[M+NH4]+ 269.16082 171.0
[M+K]+ 290.09016 162.0
[M+H-H2O]+ 234.12426 149.9
[M+HCOO]- 296.12520 175.5
[M+CH3COO]- 310.14085 193.3
[M+Na-2H]- 272.10167 159.8
[M]+ 251.12645 154.7
[M]- 251.12755 154.7
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.