CID 5271939

125802-54-2

Structural Information

Molecular Formula
C20H17ClN6O
SMILES
CC(=O)NC1=CC=C(C=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C20H17ClN6O/c1-13(28)23-15-7-9-16(10-8-15)24-18-17-19(26-20(21)25-18)27(12-22-17)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,23,28)(H,24,25,26)
InChIKey
ANERCZQBVFWRPO-UHFFFAOYSA-N
Compound name
N-[4-[(9-benzyl-2-chloropurin-6-yl)amino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.11523 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12251 191.0
[M+Na]+ 415.10445 200.9
[M-H]- 391.10795 197.2
[M+NH4]+ 410.14905 199.7
[M+K]+ 431.07839 192.5
[M+H-H2O]+ 375.11249 179.1
[M+HCOO]- 437.11343 207.7
[M+CH3COO]- 451.12908 200.4
[M+Na-2H]- 413.08990 196.4
[M]+ 392.11468 195.0
[M]- 392.11578 195.0
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.