CID 448968

8-benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9h-

Structural Information

Molecular Formula
C17H19N5O2
SMILES
CCCCN1C(=NC2=C(N=CN=C21)N)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
InChIKey
JCDXXNIRWRRGBX-UHFFFAOYSA-N
Compound name
8-(1,3-benzodioxol-5-ylmethyl)-9-butylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

325.15387 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.161146 176.9
[M+Na]+ 348.143088 187.6
[M-H]- 324.146594 182.1
[M+NH4]+ 343.187693 188.4
[M+K]+ 364.117028 183.9
[M+H-H2O]+ 308.151130 167.5
[M+HCOO]- 370.152071 194.8
[M+CH3COO]- 384.167721 187.8
[M+Na-2H]- 346.128536 180.1
[M]+ 325.15332142 182.1
[M]- 325.15441858 182.1
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

No patent data available for this compound.