CID 396574

Nsc703063

Structural Information

Molecular Formula
C13H17N7OS
SMILES
CSC1=NC=NC2=C1C=NN2CC3=CN(N=N3)CCCCO
InChI
InChI=1S/C13H17N7OS/c1-22-13-11-6-16-20(12(11)14-9-15-13)8-10-7-19(18-17-10)4-2-3-5-21/h6-7,9,21H,2-5,8H2,1H3
InChIKey
STCFMFGGAATXJS-UHFFFAOYSA-N
Compound name
4-[4-[(4-methylsulfanylpyrazolo[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

319.12152 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12880 172.0
[M+Na]+ 342.11074 184.7
[M-H]- 318.11424 171.4
[M+NH4]+ 337.15534 182.4
[M+K]+ 358.08468 178.7
[M+H-H2O]+ 302.11878 162.9
[M+HCOO]- 364.11972 184.5
[M+CH3COO]- 378.13537 182.1
[M+Na-2H]- 340.09619 172.3
[M]+ 319.12097 179.2
[M]- 319.12207 179.2
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.