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-dimethyl-2-pyridinyl)methyl]purin-2-amine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

62
References

5148
Patents

318.09958 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.106856 175.4
[M+Na]+ 341.088798 189.4
[M-H]- 317.092304 177.6
[M+NH4]+ 336.133403 187.1
[M+K]+ 357.062738 182.2
[M+H-H2O]+ 301.096840 165.2
[M+HCOO]- 363.097781 190.5
[M+CH3COO]- 377.113431 186.5
[M+Na-2H]- 339.074246 178.8
[M]+ 318.09903142 181.8
[M]- 318.10012858 181.8
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