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]+ 326.16115 176.9
[M+Na]+ 348.14309 187.6
[M-H]- 324.14659 182.1
[M+NH4]+ 343.18769 188.4
[M+K]+ 364.11703 183.9
[M+H-H2O]+ 308.15113 167.5
[M+HCOO]- 370.15207 194.8
[M+CH3COO]- 384.16772 187.8
[M+Na-2H]- 346.12854 180.1
[M]+ 325.15332 182.1
[M]- 325.15442 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.