CID 399605

Nsc710502

Structural Information

Molecular Formula
C18H20N8O2
SMILES
C1=CC=C(C=C1)CNC2=C3C=NN(C3=NC=N2)CC4=CN(N=N4)COCCO
InChI
InChI=1S/C18H20N8O2/c27-6-7-28-13-25-10-15(23-24-25)11-26-18-16(9-22-26)17(20-12-21-18)19-8-14-4-2-1-3-5-14/h1-5,9-10,12,27H,6-8,11,13H2,(H,19,20,21)
InChIKey
XHMUNURWIILNBB-UHFFFAOYSA-N
Compound name
2-[[4-[[4-(benzylamino)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

380.17093 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.178206 184.6
[M+Na]+ 403.160148 193.6
[M-H]- 379.163654 186.6
[M+NH4]+ 398.204753 190.2
[M+K]+ 419.134088 186.7
[M+H-H2O]+ 363.168190 172.0
[M+HCOO]- 425.169131 201.9
[M+CH3COO]- 439.184781 192.9
[M+Na-2H]- 401.145596 189.1
[M]+ 380.17038142 189.0
[M]- 380.17147858 189.0
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.