CID 52730

Brn 3006342

Structural Information

Molecular Formula
C20H22F3NO2
SMILES
CC1=CC=C(C=C1)C(=O)OCCNC(C)CC2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C20H22F3NO2/c1-14-6-8-17(9-7-14)19(25)26-11-10-24-15(2)12-16-4-3-5-18(13-16)20(21,22)23/h3-9,13,15,24H,10-12H2,1-2H3
InChIKey
ABJDGBRPCQEOIT-UHFFFAOYSA-N
Compound name
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

365.16028 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16756 186.4
[M+Na]+ 388.14950 191.7
[M-H]- 364.15300 188.5
[M+NH4]+ 383.19410 198.3
[M+K]+ 404.12344 187.0
[M+H-H2O]+ 348.15754 175.3
[M+HCOO]- 410.15848 203.5
[M+CH3COO]- 424.17413 219.2
[M+Na-2H]- 386.13495 186.6
[M]+ 365.15973 184.4
[M]- 365.16083 184.4
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

patents stripe