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

104
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 165.0
[M+Na]+ 295.13900 177.6
[M-H]- 271.14250 165.2
[M+NH4]+ 290.18360 176.6
[M+K]+ 311.11294 171.9
[M+H-H2O]+ 255.14704 154.2
[M+HCOO]- 317.14798 183.7
[M+CH3COO]- 331.16363 175.9
[M+Na-2H]- 293.12445 168.2
[M]+ 272.14923 168.7
[M]- 272.15033 168.7
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