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

literature stripe

Patent stripe

patents stripe