CID 448976

8-benzo[1,3]dioxol-,5-ylmethyl-9-butyl-2-fluoro-9h-purin-6-ylamine

Structural Information

Molecular Formula
C17H18FN5O2
SMILES
CCCCN1C(=NC2=C(N=C(N=C21)F)N)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
InChIKey
ARWHTQLGMWHTAZ-UHFFFAOYSA-N
Compound name
8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoropurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

343.14444 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15172 181.1
[M+Na]+ 366.13366 192.7
[M-H]- 342.13716 185.3
[M+NH4]+ 361.17826 192.1
[M+K]+ 382.10760 188.5
[M+H-H2O]+ 326.14170 171.0
[M+HCOO]- 388.14264 197.9
[M+CH3COO]- 402.15829 191.7
[M+Na-2H]- 364.11911 182.9
[M]+ 343.14389 185.8
[M]- 343.14499 185.8
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.