CID 135435093

114778-61-9

Structural Information

Molecular Formula
C10H13N5O4
SMILES
CC(=O)OCCCON1C=NC2=C1N=C(NC2=O)N
InChI
InChI=1S/C10H13N5O4/c1-6(16)18-3-2-4-19-15-5-12-7-8(15)13-10(11)14-9(7)17/h5H,2-4H2,1H3,(H3,11,13,14,17)
InChIKey
ACLNDNSSROFMMN-UHFFFAOYSA-N
Compound name
3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

267.09674 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10402 156.5
[M+Na]+ 290.08596 167.0
[M-H]- 266.08946 155.2
[M+NH4]+ 285.13056 169.5
[M+K]+ 306.05990 163.7
[M+H-H2O]+ 250.09400 147.8
[M+HCOO]- 312.09494 176.5
[M+CH3COO]- 326.11059 195.2
[M+Na-2H]- 288.07141 161.5
[M]+ 267.09619 160.9
[M]- 267.09729 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.