CID 3045242

Purine, 6-chloro-9-(d-1-methylphenethyl)-

Structural Information

Molecular Formula
C14H13ClN4
SMILES
C[C@H](CC1=CC=CC=C1)N2C=NC3=C2N=CN=C3Cl
InChI
InChI=1S/C14H13ClN4/c1-10(7-11-5-3-2-4-6-11)19-9-18-12-13(15)16-8-17-14(12)19/h2-6,8-10H,7H2,1H3/t10-/m1/s1
InChIKey
AWGWIELXCODGMV-SNVBAGLBSA-N
Compound name
6-chloro-9-[(2R)-1-phenylpropan-2-yl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0829 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09018 160.1
[M+Na]+ 295.07212 171.3
[M-H]- 271.07562 162.6
[M+NH4]+ 290.11672 174.5
[M+K]+ 311.04606 164.7
[M+H-H2O]+ 255.08016 149.9
[M+HCOO]- 317.08110 175.2
[M+CH3COO]- 331.09675 171.7
[M+Na-2H]- 293.05757 166.0
[M]+ 272.08235 164.2
[M]- 272.08345 164.2
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.