CID 490678

1-[(2s,3s)-2,3-bis(hydroxymethyl)azetidin-1-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C9H13N3O4
SMILES
C1[C@@H]([C@H](N1N2C=CC(=O)NC2=O)CO)CO
InChI
InChI=1S/C9H13N3O4/c13-4-6-3-12(7(6)5-14)11-2-1-8(15)10-9(11)16/h1-2,6-7,13-14H,3-5H2,(H,10,15,16)/t6-,7-/m1/s1
InChIKey
ZRDDHPACDWMKMK-RNFRBKRXSA-N
Compound name
1-[(2S,3S)-2,3-bis(hydroxymethyl)azetidin-1-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0906 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09788 149.4
[M+Na]+ 250.07982 157.1
[M-H]- 226.08332 148.5
[M+NH4]+ 245.12442 155.3
[M+K]+ 266.05376 156.3
[M+H-H2O]+ 210.08786 136.0
[M+HCOO]- 272.08880 164.5
[M+CH3COO]- 286.10445 185.5
[M+Na-2H]- 248.06527 152.2
[M]+ 227.09005 156.5
[M]- 227.09115 156.5
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.