CID 681976

112089-13-1

Structural Information

Molecular Formula
C14H14BrN5
SMILES
CN(C)C1=NC=NC2=C1N=CN2CC3=CC(=CC=C3)Br
InChI
InChI=1S/C14H14BrN5/c1-19(2)13-12-14(17-8-16-13)20(9-18-12)7-10-4-3-5-11(15)6-10/h3-6,8-9H,7H2,1-2H3
InChIKey
LAXJOIWUZPYAER-UHFFFAOYSA-N
Compound name
9-[(3-bromophenyl)methyl]-N,N-dimethylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

331.04327 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.05055 165.3
[M+Na]+ 354.03249 178.9
[M-H]- 330.03599 172.6
[M+NH4]+ 349.07709 181.3
[M+K]+ 370.00643 166.9
[M+H-H2O]+ 314.04053 162.0
[M+HCOO]- 376.04147 185.6
[M+CH3COO]- 390.05712 179.1
[M+Na-2H]- 352.01794 173.3
[M]+ 331.04272 187.5
[M]- 331.04382 187.5
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.