CID 54893

82608-05-7

Structural Information

Molecular Formula
C21H20F3N3O3
SMILES
CN1C2=C(C=C(C=C2)C(=O)CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)OC1=O
InChI
InChI=1S/C21H20F3N3O3/c1-25-17-6-5-14(11-19(17)30-20(25)29)18(28)13-26-7-9-27(10-8-26)16-4-2-3-15(12-16)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3
InChIKey
XERIIBQQYDXGKO-UHFFFAOYSA-N
Compound name
3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

419.1457 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.152976 199.0
[M+Na]+ 442.134918 208.1
[M-H]- 418.138424 202.8
[M+NH4]+ 437.179523 206.2
[M+K]+ 458.108858 202.4
[M+H-H2O]+ 402.142960 185.8
[M+HCOO]- 464.143901 209.7
[M+CH3COO]- 478.159551 224.7
[M+Na-2H]- 440.120366 198.3
[M]+ 419.14515142 197.0
[M]- 419.14624858 197.0
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

patents stripe