CID 52725

2-(alpha-methyl-m-trifluoromethylphenethylamino)ethanol p-nitrobenzoate

Structural Information

Molecular Formula
C19H19F3N2O4
SMILES
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H19F3N2O4/c1-13(11-14-3-2-4-16(12-14)19(20,21)22)23-9-10-28-18(25)15-5-7-17(8-6-15)24(26)27/h2-8,12-13,23H,9-11H2,1H3
InChIKey
QZBPLLHDMGTUOV-UHFFFAOYSA-N
Compound name
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1297 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.13698 181.6
[M+Na]+ 419.11892 189.8
[M+NH4]+ 414.16352 184.9
[M+K]+ 435.09286 187.6
[M-H]- 395.12242 180.9
[M+Na-2H]- 417.10437 185.8
[M]+ 396.12915 182.0
[M]- 396.13025 182.0
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.