CID 453403

136816-92-7

Structural Information

Molecular Formula
C20H20F3N5O
SMILES
C1CN(CCN1C2=C(C=CC=N2)NCC(F)(F)F)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C20H20F3N5O/c21-20(22,23)13-25-16-6-3-7-24-18(16)27-8-10-28(11-9-27)19(29)17-12-14-4-1-2-5-15(14)26-17/h1-7,12,25-26H,8-11,13H2
InChIKey
XIRPNYJLBQYQPM-UHFFFAOYSA-N
Compound name
1H-indol-2-yl-[4-[3-(2,2,2-trifluoroethylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.162 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16928 193.2
[M+Na]+ 426.15122 199.6
[M-H]- 402.15472 193.2
[M+NH4]+ 421.19582 199.7
[M+K]+ 442.12516 191.3
[M+H-H2O]+ 386.15926 179.2
[M+HCOO]- 448.16020 203.1
[M+CH3COO]- 462.17585 199.4
[M+Na-2H]- 424.13667 194.8
[M]+ 403.16145 185.6
[M]- 403.16255 185.6
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.