CID 396576

Nsc703065

Structural Information

Molecular Formula
C13H18N8O
SMILES
CNC1=C2C=NN(C2=NC=N1)CC3=CN(N=N3)CCCCO
InChI
InChI=1S/C13H18N8O/c1-14-12-11-6-17-21(13(11)16-9-15-12)8-10-7-20(19-18-10)4-2-3-5-22/h6-7,9,22H,2-5,8H2,1H3,(H,14,15,16)
InChIKey
XSXPNJDPUFIBTG-UHFFFAOYSA-N
Compound name
4-[4-[[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.16037 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.16765 169.6
[M+Na]+ 325.14959 180.0
[M-H]- 301.15309 168.5
[M+NH4]+ 320.19419 179.1
[M+K]+ 341.12353 174.4
[M+H-H2O]+ 285.15763 158.4
[M+HCOO]- 347.15857 187.2
[M+CH3COO]- 361.17422 179.1
[M+Na-2H]- 323.13504 173.9
[M]+ 302.15982 173.7
[M]- 302.16092 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.