CID 135426596

Nsc703067

Structural Information

Molecular Formula
C12H15N7O2
SMILES
C1=C(N=NN1CCCCO)CN2C3=C(C=N2)C(=O)NC=N3
InChI
InChI=1S/C12H15N7O2/c20-4-2-1-3-18-6-9(16-17-18)7-19-11-10(5-15-19)12(21)14-8-13-11/h5-6,8,20H,1-4,7H2,(H,13,14,21)
InChIKey
IHBTUSVFVRVCHT-UHFFFAOYSA-N
Compound name
1-[[1-(4-hydroxybutyl)triazol-4-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.12872 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13600 166.0
[M+Na]+ 312.11794 177.4
[M-H]- 288.12144 163.7
[M+NH4]+ 307.16254 175.4
[M+K]+ 328.09188 171.2
[M+H-H2O]+ 272.12598 155.5
[M+HCOO]- 334.12692 181.7
[M+CH3COO]- 348.14257 175.6
[M+Na-2H]- 310.10339 169.3
[M]+ 289.12817 169.2
[M]- 289.12927 169.2
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

No patent data available for this compound.