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]+ 381.17821 184.6
[M+Na]+ 403.16015 193.6
[M-H]- 379.16365 186.6
[M+NH4]+ 398.20475 190.2
[M+K]+ 419.13409 186.7
[M+H-H2O]+ 363.16819 172.0
[M+HCOO]- 425.16913 201.9
[M+CH3COO]- 439.18478 192.9
[M+Na-2H]- 401.14560 189.1
[M]+ 380.17038 189.0
[M]- 380.17148 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.