CID 135242184

Ab928

Structural Information

Molecular Formula
C23H22N8O
SMILES
CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#N
InChI
InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)
InChIKey
BUXIAWLTBSXYSW-UHFFFAOYSA-N
Compound name
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

705
Patents

426.19165 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19893 206.4
[M+Na]+ 449.18087 215.4
[M-H]- 425.18437 206.9
[M+NH4]+ 444.22547 206.8
[M+K]+ 465.15481 206.3
[M+H-H2O]+ 409.18891 186.1
[M+HCOO]- 471.18985 215.6
[M+CH3COO]- 485.20550 210.7
[M+Na-2H]- 447.16632 206.0
[M]+ 426.19110 199.9
[M]- 426.19220 199.9
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.