CID 135409392

(+-)-cyclobut-h

Structural Information

Molecular Formula
C11H14N4O3
SMILES
C1[C@@H]([C@H]([C@@H]1N2C=NC3=C2N=CNC3=O)CO)CO
InChI
InChI=1S/C11H14N4O3/c16-2-6-1-8(7(6)3-17)15-5-14-9-10(15)12-4-13-11(9)18/h4-8,16-17H,1-3H2,(H,12,13,18)/t6-,7-,8-/m1/s1
InChIKey
YPVODBLNEFGBHJ-BWZBUEFSSA-N
Compound name
9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

250.1066 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11388 155.5
[M+Na]+ 273.09582 164.4
[M-H]- 249.09932 154.7
[M+NH4]+ 268.14042 162.1
[M+K]+ 289.06976 162.3
[M+H-H2O]+ 233.10386 142.0
[M+HCOO]- 295.10480 170.3
[M+CH3COO]- 309.12045 190.1
[M+Na-2H]- 271.08127 158.6
[M]+ 250.10605 164.2
[M]- 250.10715 164.2
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