CID 5274411

9-benzyl-1-[(3-fluorophenyl)methoxy]purin-6-imine

Structural Information

Molecular Formula
C19H17FN5O
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2N=C[N+](=C3N)OCC4=CC(=CC=C4)F
InChI
InChI=1S/C19H16FN5O/c20-16-8-4-7-15(9-16)11-26-25-13-23-19-17(18(25)21)22-12-24(19)10-14-5-2-1-3-6-14/h1-9,12-13,21H,10-11H2/p+1
InChIKey
JMEKRKMXTZJPGP-UHFFFAOYSA-O
Compound name
9-benzyl-1-[(3-fluorophenyl)methoxy]purin-1-ium-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.14172 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.14900 183.7
[M+Na]+ 373.13094 193.7
[M-H]- 349.13444 188.6
[M+NH4]+ 368.17554 192.9
[M+K]+ 389.10488 180.4
[M+H-H2O]+ 333.13898 173.4
[M+HCOO]- 395.13992 203.0
[M+CH3COO]- 409.15557 208.1
[M+Na-2H]- 371.11639 191.1
[M]+ 350.14117 183.7
[M]- 350.14227 183.7
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.