CID 5271940

125802-55-3

Structural Information

Molecular Formula
C18H15ClN6
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)NC4=CC=C(C=C4)N
InChI
InChI=1S/C18H15ClN6/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,10,20H2,(H,22,23,24)
InChIKey
LTWAAWMGZAVRBE-UHFFFAOYSA-N
Compound name
4-N-(9-benzyl-2-chloropurin-6-yl)benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.10468 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11196 180.2
[M+Na]+ 373.09390 191.3
[M-H]- 349.09740 186.0
[M+NH4]+ 368.13850 190.6
[M+K]+ 389.06784 182.2
[M+H-H2O]+ 333.10194 168.6
[M+HCOO]- 395.10288 197.6
[M+CH3COO]- 409.11853 190.4
[M+Na-2H]- 371.07935 186.6
[M]+ 350.10413 182.6
[M]- 350.10523 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

literature stripe

Patent stripe

No patent data available for this compound.