CID 463995

9-benzyl-2-bromo-6-chloropurine

Structural Information

Molecular Formula
C12H8BrClN4
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3Cl)Br
InChI
InChI=1S/C12H8BrClN4/c13-12-16-10(14)9-11(17-12)18(7-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
YTEYBUCLKWUFKT-UHFFFAOYSA-N
Compound name
9-benzyl-2-bromo-6-chloropurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.9621 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.96938 158.0
[M+Na]+ 344.95132 174.1
[M-H]- 320.95482 163.9
[M+NH4]+ 339.99592 174.9
[M+K]+ 360.92526 160.2
[M+H-H2O]+ 304.95936 155.9
[M+HCOO]- 366.96030 173.0
[M+CH3COO]- 380.97595 172.4
[M+Na-2H]- 342.93677 166.6
[M]+ 321.96155 180.8
[M]- 321.96265 180.8
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.