CID 399611

Nsc710508

Structural Information

Molecular Formula
C12H15N7O3
SMILES
COC1=NC=NC2=C1C=NN2CC3=CN=NN3COCCO
InChI
InChI=1S/C12H15N7O3/c1-21-12-10-5-16-18(11(10)13-7-14-12)6-9-4-15-17-19(9)8-22-3-2-20/h4-5,7,20H,2-3,6,8H2,1H3
InChIKey
ZYYBARORJKXKKL-UHFFFAOYSA-N
Compound name
2-[[5-[(4-methoxypyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.12363 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13091 167.4
[M+Na]+ 328.11285 178.6
[M-H]- 304.11635 166.4
[M+NH4]+ 323.15745 176.8
[M+K]+ 344.08679 174.5
[M+H-H2O]+ 288.12089 156.5
[M+HCOO]- 350.12183 184.6
[M+CH3COO]- 364.13748 177.5
[M+Na-2H]- 326.09830 171.4
[M]+ 305.12308 174.3
[M]- 305.12418 174.3
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.