CID 6482034

Chembl196121

Structural Information

Molecular Formula
C22H21F4NO4
SMILES
COC1=C(C=C(C=C1)/C(=C\CCN2CCOC2=O)/C3=CC(=CC(=C3)F)C(F)(F)F)OC
InChI
InChI=1S/C22H21F4NO4/c1-29-19-6-5-14(12-20(19)30-2)18(4-3-7-27-8-9-31-21(27)28)15-10-16(22(24,25)26)13-17(23)11-15/h4-6,10-13H,3,7-9H2,1-2H3/b18-4+
InChIKey
AZMXYEMIXOVLEA-JJPRUIFNSA-N
Compound name
3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

439.1407 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14798 202.2
[M+Na]+ 462.12992 209.7
[M-H]- 438.13342 206.1
[M+NH4]+ 457.17452 210.6
[M+K]+ 478.10386 205.3
[M+H-H2O]+ 422.13796 189.9
[M+HCOO]- 484.13890 215.1
[M+CH3COO]- 498.15455 228.3
[M+Na-2H]- 460.11537 198.5
[M]+ 439.14015 201.1
[M]- 439.14125 201.1
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

patents stripe