CID 3012980

4-amino-1-[(1r)-4,4-bis(hydroxymethyl)-2-methyl-cyclopent-2-en-1-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CC1=CC(C[C@H]1N2C=CC(=NC2=O)N)(CO)CO
InChI
InChI=1S/C12H17N3O3/c1-8-4-12(6-16,7-17)5-9(8)15-3-2-10(13)14-11(15)18/h2-4,9,16-17H,5-7H2,1H3,(H2,13,14,18)/t9-/m1/s1
InChIKey
YQDDUVRTZSVIRF-SECBINFHSA-N
Compound name
4-amino-1-[(1R)-4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.127 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13428 154.7
[M+Na]+ 274.11622 164.0
[M-H]- 250.11972 156.8
[M+NH4]+ 269.16082 171.6
[M+K]+ 290.09016 159.9
[M+H-H2O]+ 234.12426 147.9
[M+HCOO]- 296.12520 174.7
[M+CH3COO]- 310.14085 190.9
[M+Na-2H]- 272.10167 157.4
[M]+ 251.12645 153.7
[M]- 251.12755 153.7
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.