CID 135429685

Schembl7142936

Structural Information

Molecular Formula
C8H11N5O3
SMILES
C1=NC2=C(N1CC(CO)O)N=C(NC2=O)N
InChI
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(16)12-8)10-3-13(6)1-4(15)2-14/h3-4,14-15H,1-2H2,(H3,9,11,12,16)
InChIKey
UHZYGPBCTIWWBC-UHFFFAOYSA-N
Compound name
2-amino-9-(2,3-dihydroxypropyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

225.08618 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09346 147.1
[M+Na]+ 248.07540 157.6
[M-H]- 224.07890 143.5
[M+NH4]+ 243.12000 160.6
[M+K]+ 264.04934 153.1
[M+H-H2O]+ 208.08344 139.5
[M+HCOO]- 270.08438 164.4
[M+CH3COO]- 284.10003 184.0
[M+Na-2H]- 246.06085 152.1
[M]+ 225.08563 146.6
[M]- 225.08673 146.6
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