CID 475306

9-(2,3-epoxypropyl)-6-(n-pyrrolyl)purine

Structural Information

Molecular Formula
C12H11N5O
SMILES
C1C(O1)CN2C=NC3=C2N=CN=C3N4C=CC=C4
InChI
InChI=1S/C12H11N5O/c1-2-4-16(3-1)11-10-12(14-7-13-11)17(8-15-10)5-9-6-18-9/h1-4,7-9H,5-6H2
InChIKey
POHYWYYRYPAVCR-UHFFFAOYSA-N
Compound name
9-(oxiran-2-ylmethyl)-6-pyrrol-1-ylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.09636 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.103636 163.6
[M+Na]+ 264.085578 177.1
[M-H]- 240.089084 169.6
[M+NH4]+ 259.130183 172.8
[M+K]+ 280.059518 171.8
[M+H-H2O]+ 224.093620 153.7
[M+HCOO]- 286.094561 184.0
[M+CH3COO]- 300.110211 175.3
[M+Na-2H]- 262.071026 167.7
[M]+ 241.09581142 169.2
[M]- 241.09690858 169.2
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.