CID 5271944

125802-59-7

Structural Information

Molecular Formula
C21H20ClN5O
SMILES
CC(C)OC1=CC=CC(=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C21H20ClN5O/c1-14(2)28-17-10-6-9-16(11-17)24-19-18-20(26-21(22)25-19)27(13-23-18)12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,24,25,26)
InChIKey
FGRVYPNAORNBIF-UHFFFAOYSA-N
Compound name
9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.13565 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14293 193.1
[M+Na]+ 416.12487 203.0
[M-H]- 392.12837 198.9
[M+NH4]+ 411.16947 202.0
[M+K]+ 432.09881 194.8
[M+H-H2O]+ 376.13291 180.9
[M+HCOO]- 438.13385 208.1
[M+CH3COO]- 452.14950 202.3
[M+Na-2H]- 414.11032 196.9
[M]+ 393.13510 198.5
[M]- 393.13620 198.5
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.