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 188.5
[M+Na]+ 419.11892 192.3
[M-H]- 395.12242 190.5
[M+NH4]+ 414.16352 197.8
[M+K]+ 435.09286 184.5
[M+H-H2O]+ 379.12696 181.7
[M+HCOO]- 441.12790 207.0
[M+CH3COO]- 455.14355 217.2
[M+Na-2H]- 417.10437 191.3
[M]+ 396.12915 184.9
[M]- 396.13025 184.9
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.