CID 399600

Nsc710497

Structural Information

Molecular Formula
C12H15N7O2S
SMILES
CSC1=NC=NC2=C1C=NN2CC3=CN(N=N3)COCCO
InChI
InChI=1S/C12H15N7O2S/c1-22-12-10-4-15-19(11(10)13-7-14-12)6-9-5-18(17-16-9)8-21-3-2-20/h4-5,7,20H,2-3,6,8H2,1H3
InChIKey
PSLFUBPRPFROCK-UHFFFAOYSA-N
Compound name
2-[[4-[(4-methylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.1008 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10808 170.4
[M+Na]+ 344.09002 183.2
[M-H]- 320.09352 170.0
[M+NH4]+ 339.13462 180.6
[M+K]+ 360.06396 178.0
[M+H-H2O]+ 304.09806 161.5
[M+HCOO]- 366.09900 183.4
[M+CH3COO]- 380.11465 180.7
[M+Na-2H]- 342.07547 171.3
[M]+ 321.10025 178.5
[M]- 321.10135 178.5
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.