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]+ 242.10364 163.6
[M+Na]+ 264.08558 177.1
[M-H]- 240.08908 169.6
[M+NH4]+ 259.13018 172.8
[M+K]+ 280.05952 171.8
[M+H-H2O]+ 224.09362 153.7
[M+HCOO]- 286.09456 184.0
[M+CH3COO]- 300.11021 175.3
[M+Na-2H]- 262.07103 167.7
[M]+ 241.09581 169.2
[M]- 241.09691 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.