CID 24783092

Schembl4264562

Structural Information

Molecular Formula
C14H15ClN6O2
SMILES
CC1=CN=C(C(=C1OC)C)CN2C3=C(C(=NC(=N3)N)Cl)NC2=O
InChI
InChI=1S/C14H15ClN6O2/c1-6-4-17-8(7(2)10(6)23-3)5-21-12-9(18-14(21)22)11(15)19-13(16)20-12/h4H,5H2,1-3H3,(H,18,22)(H2,16,19,20)
InChIKey
DFSIZXZUYZJXGY-UHFFFAOYSA-N
Compound name
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-purin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

334.0945 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10178 178.9
[M+Na]+ 357.08372 193.3
[M-H]- 333.08722 180.4
[M+NH4]+ 352.12832 189.4
[M+K]+ 373.05766 185.5
[M+H-H2O]+ 317.09176 169.4
[M+HCOO]- 379.09270 192.9
[M+CH3COO]- 393.10835 189.5
[M+Na-2H]- 355.06917 181.1
[M]+ 334.09395 184.6
[M]- 334.09505 184.6
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