CID 445940

1-[(2-amino-6,9-dihydro-1h-purin-6-yl)oxy]-3-methyl-2-butanol

Structural Information

Molecular Formula
C10H13N5O2
SMILES
CC(C)C(=O)COC1=NC(=NC2=C1NC=N2)N
InChI
InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
InChIKey
BEXUQVHWMLPYKY-UHFFFAOYSA-N
Compound name
1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

235.10692 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11420 151.8
[M+Na]+ 258.09614 161.3
[M-H]- 234.09964 150.3
[M+NH4]+ 253.14074 166.0
[M+K]+ 274.07008 158.0
[M+H-H2O]+ 218.10418 143.3
[M+HCOO]- 280.10512 170.4
[M+CH3COO]- 294.12077 191.8
[M+Na-2H]- 256.08159 156.4
[M]+ 235.10637 153.3
[M]- 235.10747 153.3
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