CID 5271945

125802-60-0

Structural Information

Molecular Formula
C21H18ClN5O2
SMILES
CCC(=O)OC1=CC=CC(=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C21H18ClN5O2/c1-2-17(28)29-16-10-6-9-15(11-16)24-19-18-20(26-21(22)25-19)27(13-23-18)12-14-7-4-3-5-8-14/h3-11,13H,2,12H2,1H3,(H,24,25,26)
InChIKey
LLOOKIGRINYNMN-UHFFFAOYSA-N
Compound name
[3-[(9-benzyl-2-chloropurin-6-yl)amino]phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.1149 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12218 195.3
[M+Na]+ 430.10412 205.2
[M-H]- 406.10762 201.2
[M+NH4]+ 425.14872 203.4
[M+K]+ 446.07806 197.3
[M+H-H2O]+ 390.11216 183.0
[M+HCOO]- 452.11310 210.6
[M+CH3COO]- 466.12875 204.4
[M+Na-2H]- 428.08957 199.2
[M]+ 407.11435 201.3
[M]- 407.11545 201.3
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.