CID 146047148

Rbn-2397

Structural Information

Molecular Formula
C20H23F6N7O3
SMILES
C[C@@H](COCCC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
InChI
InChI=1S/C20H23F6N7O3/c1-12(30-14-10-29-31-17(35)16(14)20(24,25)26)11-36-7-2-15(34)32-3-5-33(6-4-32)18-27-8-13(9-28-18)19(21,22)23/h8-10,12H,2-7,11H2,1H3,(H2,30,31,35)/t12-/m0/s1
InChIKey
UQZCQKXJAXKZQH-LBPRGKRZSA-N
Compound name
4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

168
Patents

523.17664 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.18392 197.1
[M+Na]+ 546.16586 199.5
[M+NH4]+ 541.21046 194.6
[M+K]+ 562.13980 198.7
[M-H]- 522.16936 189.6
[M+Na-2H]- 544.15131 197.1
[M]+ 523.17609 194.4
[M]- 523.17719 194.4
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

patents stripe