CID 211924

23771-05-3

Structural Information

Molecular Formula
C23H27F3N2O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C23H27F3N2O4/c1-30-20-13-16(14-21(31-2)22(20)32-3)19(29)7-8-27-9-11-28(12-10-27)18-6-4-5-17(15-18)23(24,25)26/h4-6,13-15H,7-12H2,1-3H3
InChIKey
LZKDFLDFIBHHPD-UHFFFAOYSA-N
Compound name
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1923 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.19958 209.5
[M+Na]+ 475.18152 214.8
[M-H]- 451.18502 211.7
[M+NH4]+ 470.22612 215.1
[M+K]+ 491.15546 210.1
[M+H-H2O]+ 435.18956 195.4
[M+HCOO]- 497.19050 219.9
[M+CH3COO]- 511.20615 233.0
[M+Na-2H]- 473.16697 206.7
[M]+ 452.19175 208.0
[M]- 452.19285 208.0
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.