CID 135459728

3-[(1s,3r)-3-((s)-1-hydroxy-ethyl)-2,2-dimethyl-cyclobutylmethyl]-3,6-dihydro-[1,2,3]triazolo[4,5--d]pyrimidin-7-one

Structural Information

Molecular Formula
C13H19N5O2
SMILES
C[C@@H]([C@@H]1C[C@@H](C1(C)C)CN2C3=C(C(=O)NC=N3)N=N2)O
InChI
InChI=1S/C13H19N5O2/c1-7(19)9-4-8(13(9,2)3)5-18-11-10(16-17-18)12(20)15-6-14-11/h6-9,19H,4-5H2,1-3H3,(H,14,15,20)/t7-,8+,9-/m0/s1
InChIKey
FCABLBILGSDXKV-YIZRAAEISA-N
Compound name
3-[[(1S,3R)-3-[(1S)-1-hydroxyethyl]-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.15387 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.16115 169.0
[M+Na]+ 300.14309 178.5
[M-H]- 276.14659 168.5
[M+NH4]+ 295.18769 176.0
[M+K]+ 316.11703 176.5
[M+H-H2O]+ 260.15113 155.5
[M+HCOO]- 322.15207 182.2
[M+CH3COO]- 336.16772 199.3
[M+Na-2H]- 298.12854 171.1
[M]+ 277.15332 179.0
[M]- 277.15442 179.0
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.