CID 399604

Nsc710501

Structural Information

Molecular Formula
C12H16N8O2
SMILES
CNC1=C2C=NN(C2=NC=N1)CC3=CN(N=N3)COCCO
InChI
InChI=1S/C12H16N8O2/c1-13-11-10-4-16-20(12(10)15-7-14-11)6-9-5-19(18-17-9)8-22-3-2-21/h4-5,7,21H,2-3,6,8H2,1H3,(H,13,14,15)
InChIKey
LKXDKOSCGBATOG-UHFFFAOYSA-N
Compound name
2-[[4-[[4-(methylamino)pyrazolo[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

304.13962 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14690 167.3
[M+Na]+ 327.12884 177.9
[M-H]- 303.13234 166.5
[M+NH4]+ 322.17344 176.6
[M+K]+ 343.10278 173.1
[M+H-H2O]+ 287.13688 156.3
[M+HCOO]- 349.13782 185.5
[M+CH3COO]- 363.15347 177.2
[M+Na-2H]- 325.11429 172.3
[M]+ 304.13907 172.4
[M]- 304.14017 172.4
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.