CID 155385439

Khk-in-3

Structural Information

Molecular Formula
C18H22F3N7O
SMILES
C[C@H]1CCN1C2=NC(=CC(=N2)C(F)(F)F)C3=CN(N=C3)CC(=O)N4CCNCC4
InChI
InChI=1S/C18H22F3N7O/c1-12-2-5-28(12)17-24-14(8-15(25-17)18(19,20)21)13-9-23-27(10-13)11-16(29)26-6-3-22-4-7-26/h8-10,12,22H,2-7,11H2,1H3/t12-/m0/s1
InChIKey
HAUDFIFEGDNKJX-LBPRGKRZSA-N
Compound name
2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

409.1838 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.19108 200.8
[M+Na]+ 432.17302 205.7
[M-H]- 408.17652 198.5
[M+NH4]+ 427.21762 196.4
[M+K]+ 448.14696 201.2
[M+H-H2O]+ 392.18106 180.3
[M+HCOO]- 454.18200 203.4
[M+CH3COO]- 468.19765 222.3
[M+Na-2H]- 430.15847 196.5
[M]+ 409.18325 200.3
[M]- 409.18435 200.3
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