CID 3087855

St 592

Structural Information

Molecular Formula
C23H28F3NO3
SMILES
CCN(CC(C1=CC=C(C=C1)C(F)(F)F)O)C2CCC3=CC(=C(C=C3C2)OC)OC
InChI
InChI=1S/C23H28F3NO3/c1-4-27(14-20(28)15-5-8-18(9-6-15)23(24,25)26)19-10-7-16-12-21(29-2)22(30-3)13-17(16)11-19/h5-6,8-9,12-13,19-20,28H,4,7,10-11,14H2,1-3H3
InChIKey
IPVMNLRAULFPGM-UHFFFAOYSA-N
Compound name
2-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

423.20212 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.20940 202.1
[M+Na]+ 446.19134 206.5
[M-H]- 422.19484 204.5
[M+NH4]+ 441.23594 212.6
[M+K]+ 462.16528 202.6
[M+H-H2O]+ 406.19938 190.6
[M+HCOO]- 468.20032 214.8
[M+CH3COO]- 482.21597 232.5
[M+Na-2H]- 444.17679 200.8
[M]+ 423.20157 200.0
[M]- 423.20267 200.0
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.