CID 5274409

9-benzyl-1-(p-tolylmethoxy)purin-6-imine

Structural Information

Molecular Formula
C20H20N5O
SMILES
CC1=CC=C(C=C1)CO[N+]2=C(C3=C(N=C2)N(C=N3)CC4=CC=CC=C4)N
InChI
InChI=1S/C20H19N5O/c1-15-7-9-17(10-8-15)12-26-25-14-23-20-18(19(25)21)22-13-24(20)11-16-5-3-2-4-6-16/h2-10,13-14,21H,11-12H2,1H3/p+1
InChIKey
KJJCXUGLVABALF-UHFFFAOYSA-O
Compound name
9-benzyl-1-[(4-methylphenyl)methoxy]purin-1-ium-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.16678 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17406 185.8
[M+Na]+ 369.15600 195.4
[M-H]- 345.15950 191.9
[M+NH4]+ 364.20060 195.3
[M+K]+ 385.12994 182.4
[M+H-H2O]+ 329.16404 176.3
[M+HCOO]- 391.16498 205.8
[M+CH3COO]- 405.18063 208.4
[M+Na-2H]- 367.14145 193.3
[M]+ 346.16623 187.1
[M]- 346.16733 187.1
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.