CID 3067415

81513-96-4

Structural Information

Molecular Formula
C20H20F3N3O2
SMILES
C1CN(CCN1CCN2C3=CC=CC=C3OC2=O)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C20H20F3N3O2/c21-20(22,23)15-4-3-5-16(14-15)25-11-8-24(9-12-25)10-13-26-17-6-1-2-7-18(17)28-19(26)27/h1-7,14H,8-13H2
InChIKey
XSYHGQBDXPLCNF-UHFFFAOYSA-N
Compound name
3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.15076 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.15804 192.4
[M+Na]+ 414.13998 201.4
[M-H]- 390.14348 195.8
[M+NH4]+ 409.18458 200.8
[M+K]+ 430.11392 195.1
[M+H-H2O]+ 374.14802 178.9
[M+HCOO]- 436.14896 204.1
[M+CH3COO]- 450.16461 200.7
[M+Na-2H]- 412.12543 193.7
[M]+ 391.15021 189.5
[M]- 391.15131 189.5
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.