CID 135435064

3-[(2-bromophenyl)methyl]purin-6-amine

Structural Information

Molecular Formula
C12H10BrN5
SMILES
C1=CC=C(C(=C1)CN2C=NC(=N)C3=C2N=CN3)Br
InChI
InChI=1S/C12H10BrN5/c13-9-4-2-1-3-8(9)5-18-7-17-11(14)10-12(18)16-6-15-10/h1-4,6-7,14H,5H2,(H,15,16)
InChIKey
DGEWYBCIYXVSNS-UHFFFAOYSA-N
Compound name
3-[(2-bromophenyl)methyl]-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

303.01196 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.01924 156.1
[M+Na]+ 326.00118 170.2
[M-H]- 302.00468 161.1
[M+NH4]+ 321.04578 171.9
[M+K]+ 341.97512 156.0
[M+H-H2O]+ 286.00922 153.7
[M+HCOO]- 348.01016 175.4
[M+CH3COO]- 362.02581 169.7
[M+Na-2H]- 323.98663 165.3
[M]+ 303.01141 174.3
[M]- 303.01251 174.3
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