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]+ 378.187516 191.0
[M+Na]+ 400.169458 197.5
[M-H]- 376.172964 194.7
[M+NH4]+ 395.214063 202.8
[M+K]+ 416.143398 193.8
[M+H-H2O]+ 360.177500 181.2
[M+HCOO]- 422.178441 208.4
[M+CH3COO]- 436.194091 223.6
[M+Na-2H]- 398.154906 189.1
[M]+ 377.17969142 191.9
[M]- 377.18078858 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.