CID 396577

Nsc703066

Structural Information

Molecular Formula
C19H22N8O
SMILES
C1=CC=C(C=C1)CNC2=C3C=NN(C3=NC=N2)CC4=CN(N=N4)CCCCO
InChI
InChI=1S/C19H22N8O/c28-9-5-4-8-26-12-16(24-25-26)13-27-19-17(11-23-27)18(21-14-22-19)20-10-15-6-2-1-3-7-15/h1-3,6-7,11-12,14,28H,4-5,8-10,13H2,(H,20,21,22)
InChIKey
FDUBNFBJZLRWNL-UHFFFAOYSA-N
Compound name
4-[4-[[4-(benzylamino)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

378.19165 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.19893 186.9
[M+Na]+ 401.18087 195.7
[M-H]- 377.18437 188.6
[M+NH4]+ 396.22547 192.6
[M+K]+ 417.15481 187.9
[M+H-H2O]+ 361.18891 174.1
[M+HCOO]- 423.18985 203.7
[M+CH3COO]- 437.20550 194.8
[M+Na-2H]- 399.16632 190.7
[M]+ 378.19110 190.3
[M]- 378.19220 190.3
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.