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

0
Patents

419.1457 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15298 199.0
[M+Na]+ 442.13492 208.1
[M-H]- 418.13842 202.8
[M+NH4]+ 437.17952 206.2
[M+K]+ 458.10886 202.4
[M+H-H2O]+ 402.14296 185.8
[M+HCOO]- 464.14390 209.7
[M+CH3COO]- 478.15955 224.7
[M+Na-2H]- 440.12037 198.3
[M]+ 419.14515 197.0
[M]- 419.14625 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