CID 3010196

115204-70-1

Structural Information

Molecular Formula
C21H20ClN5O
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC(=CC=C3)OCC4=CC=CC=C4)Cl
InChI
InChI=1S/C21H20ClN5O/c1-26(2)19-18-20(25-21(22)24-19)27(14-23-18)12-16-9-6-10-17(11-16)28-13-15-7-4-3-5-8-15/h3-11,14H,12-13H2,1-2H3
InChIKey
AVEAACUNZYBTGH-UHFFFAOYSA-N
Compound name
2-chloro-N,N-dimethyl-9-[(3-phenylmethoxyphenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.13565 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14293 193.7
[M+Na]+ 416.12487 204.0
[M-H]- 392.12837 200.8
[M+NH4]+ 411.16947 203.2
[M+K]+ 432.09881 196.6
[M+H-H2O]+ 376.13291 181.0
[M+HCOO]- 438.13385 210.1
[M+CH3COO]- 452.14950 203.5
[M+Na-2H]- 414.11032 197.8
[M]+ 393.13510 200.8
[M]- 393.13620 200.8
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

No patent data available for this compound.