CID 9860294

St-1535

Structural Information

Molecular Formula
C12H16N8
SMILES
CCCCC1=NC(=C2C(=N1)N(C(=N2)N3N=CC=N3)C)N
InChI
InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)
InChIKey
CYYQMAWUIRPCNW-UHFFFAOYSA-N
Compound name
2-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

95
Patents

272.14978 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.15706 161.3
[M+Na]+ 295.13900 174.7
[M+NH4]+ 290.18360 166.4
[M+K]+ 311.11294 173.2
[M-H]- 271.14250 161.5
[M+Na-2H]- 293.12445 167.3
[M]+ 272.14923 163.0
[M]- 272.15033 163.0
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