CID 3076863

132634-42-5

Structural Information

Molecular Formula
C21H21ClF3N3O3
SMILES
CN1C2=C(C=C(C(=C2)Cl)C(CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)O)OC1=O
InChI
InChI=1S/C21H21ClF3N3O3/c1-26-17-11-16(22)15(10-19(17)31-20(26)30)18(29)12-27-5-7-28(8-6-27)14-4-2-3-13(9-14)21(23,24)25/h2-4,9-11,18,29H,5-8,12H2,1H3
InChIKey
QHNQSOMTWZGXCC-UHFFFAOYSA-N
Compound name
5-chloro-6-[1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.12234 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.12962 204.9
[M+Na]+ 478.11156 215.8
[M+NH4]+ 473.15616 208.2
[M+K]+ 494.08550 211.9
[M-H]- 454.11506 204.5
[M+Na-2H]- 476.09701 207.5
[M]+ 455.12179 206.3
[M]- 455.12289 206.3
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.