CID 3043147

Brn 1439007

Structural Information

Molecular Formula
C17H14F3NO3
SMILES
C1C(OC(=O)C2=CC=CC=C2O1)CNC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C17H14F3NO3/c18-17(19,20)11-4-3-5-12(8-11)21-9-13-10-23-15-7-2-1-6-14(15)16(22)24-13/h1-8,13,21H,9-10H2
InChIKey
MSFCYBCTFQMCNU-UHFFFAOYSA-N
Compound name
3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0926 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09988 177.5
[M+Na]+ 360.08182 185.8
[M+NH4]+ 355.12642 182.0
[M+K]+ 376.05576 181.5
[M-H]- 336.08532 179.0
[M+Na-2H]- 358.06727 180.9
[M]+ 337.09205 179.0
[M]- 337.09315 179.0
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

No patent data available for this compound.