CID 5271937

125802-52-0

Structural Information

Molecular Formula
C18H13ClFN5
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)NC4=CC=C(C=C4)F
InChI
InChI=1S/C18H13ClFN5/c19-18-23-16(22-14-8-6-13(20)7-9-14)15-17(24-18)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,23,24)
InChIKey
OTDHHDPABHIKSP-UHFFFAOYSA-N
Compound name
9-benzyl-2-chloro-N-(4-fluorophenyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.08435 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09163 179.7
[M+Na]+ 376.07357 191.7
[M-H]- 352.07707 184.4
[M+NH4]+ 371.11817 190.4
[M+K]+ 392.04751 182.3
[M+H-H2O]+ 336.08161 167.0
[M+HCOO]- 398.08255 195.5
[M+CH3COO]- 412.09820 190.0
[M+Na-2H]- 374.05902 185.5
[M]+ 353.08380 182.6
[M]- 353.08490 182.6
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.