CID 24848514

Dtxsid801024798

Structural Information

Molecular Formula
C21H25F2NO3
SMILES
CCOC1=C(C=CC(=C1)C(C)(C)C)C(COC(=O)C2=C(C=CC=C2F)F)N
InChI
InChI=1S/C21H25F2NO3/c1-5-26-18-11-13(21(2,3)4)9-10-14(18)17(24)12-27-20(25)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12,24H2,1-4H3
InChIKey
WINREXGRZVURQE-UHFFFAOYSA-N
Compound name
[2-amino-2-(4-tert-butyl-2-ethoxyphenyl)ethyl] 2,6-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

377.18024 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.18752 191.0
[M+Na]+ 400.16946 197.5
[M-H]- 376.17296 194.7
[M+NH4]+ 395.21406 202.8
[M+K]+ 416.14340 193.8
[M+H-H2O]+ 360.17750 181.2
[M+HCOO]- 422.17844 208.4
[M+CH3COO]- 436.19409 223.6
[M+Na-2H]- 398.15491 189.1
[M]+ 377.17969 191.9
[M]- 377.18079 191.9
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.