CID 5271943

125802-58-6

Structural Information

Molecular Formula
C18H13BrClN5
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)NC4=CC(=CC=C4)Br
InChI
InChI=1S/C18H13BrClN5/c19-13-7-4-8-14(9-13)22-16-15-17(24-18(20)23-16)25(11-21-15)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,22,23,24)
InChIKey
NPIIPOQZWVIIGK-UHFFFAOYSA-N
Compound name
9-benzyl-N-(3-bromophenyl)-2-chloropurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.0043 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.01158 183.4
[M+Na]+ 435.99352 197.5
[M-H]- 411.99702 191.8
[M+NH4]+ 431.03812 195.9
[M+K]+ 451.96746 182.2
[M+H-H2O]+ 396.00156 179.3
[M+HCOO]- 458.00250 198.3
[M+CH3COO]- 472.01815 195.6
[M+Na-2H]- 433.97897 190.8
[M]+ 413.00375 205.4
[M]- 413.00485 205.4
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.