CID 202989

Lu 3-021 hydrochloride

Structural Information

Molecular Formula
C21H26FNO
SMILES
CC1(C2=CC=CC=C2C(O1)(CCCN(C)C)C3=CC=C(C=C3)F)C
InChI
InChI=1S/C21H26FNO/c1-20(2)18-8-5-6-9-19(18)21(24-20,14-7-15-23(3)4)16-10-12-17(22)13-11-16/h5-6,8-13H,7,14-15H2,1-4H3
InChIKey
BEGCAIREKDZFRP-UHFFFAOYSA-N
Compound name
3-[1-(4-fluorophenyl)-3,3-dimethyl-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.19983 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.20711 178.7
[M+Na]+ 350.18905 187.0
[M-H]- 326.19255 187.1
[M+NH4]+ 345.23365 199.0
[M+K]+ 366.16299 183.8
[M+H-H2O]+ 310.19709 170.6
[M+HCOO]- 372.19803 199.6
[M+CH3COO]- 386.21368 216.2
[M+Na-2H]- 348.17450 182.2
[M]+ 327.19928 181.6
[M]- 327.20038 181.6
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

No patent data available for this compound.