CID 452125

(+-)-cyclobut-u

Structural Information

Molecular Formula
C10H14N2O4
SMILES
C1[C@@H]([C@H]([C@@H]1N2C=CC(=O)NC2=O)CO)CO
InChI
InChI=1S/C10H14N2O4/c13-4-6-3-8(7(6)5-14)12-2-1-9(15)11-10(12)16/h1-2,6-8,13-14H,3-5H2,(H,11,15,16)/t6-,7-,8-/m1/s1
InChIKey
JDMYRKJPHRTOTJ-BWZBUEFSSA-N
Compound name
1-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

226.09535 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10263 148.0
[M+Na]+ 249.08457 155.3
[M-H]- 225.08807 148.4
[M+NH4]+ 244.12917 155.3
[M+K]+ 265.05851 154.6
[M+H-H2O]+ 209.09261 135.3
[M+HCOO]- 271.09355 164.2
[M+CH3COO]- 285.10920 185.5
[M+Na-2H]- 247.07002 150.5
[M]+ 226.09480 155.1
[M]- 226.09590 155.1
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

patents stripe