CID 16736529

Biib021

Structural Information

Molecular Formula
C14H15ClN6O
SMILES
CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(N=C3Cl)N
InChI
InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKey
QULDDKSCVCJTPV-UHFFFAOYSA-N
Compound name
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

61
References

5344
Patents

318.09958 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10686 173.0
[M+Na]+ 341.08880 189.6
[M+NH4]+ 336.13340 179.4
[M+K]+ 357.06274 184.2
[M-H]- 317.09230 175.4
[M+Na-2H]- 339.07425 180.0
[M]+ 318.09903 176.3
[M]- 318.10013 176.3
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