CID 467614

9-benzyl-6-chloro-8-iodo-9h-purine

Structural Information

Molecular Formula
C12H8ClIN4
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)Cl)N=C2I
InChI
InChI=1S/C12H8ClIN4/c13-10-9-11(16-7-15-10)18(12(14)17-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
BFRNJTFJBLEFQT-UHFFFAOYSA-N
Compound name
9-benzyl-6-chloro-8-iodopurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

369.9482 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.95548 151.3
[M+Na]+ 392.93742 157.2
[M-H]- 368.94092 147.1
[M+NH4]+ 387.98202 161.8
[M+K]+ 408.91136 156.4
[M+H-H2O]+ 352.94546 138.3
[M+HCOO]- 414.94640 163.4
[M+CH3COO]- 428.96205 160.0
[M+Na-2H]- 390.92287 147.8
[M]+ 369.94765 153.1
[M]- 369.94875 153.1
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

patents stripe