CID 76971137

Ns00117004

Structural Information

Molecular Formula
C22H22Cl2F3NO
SMILES
CCCCNCC[C@H](C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O
InChI
InChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-21(29)19-12-18-17(10-14(23)11-20(18)24)16-9-13(22(25,26)27)4-5-15(16)19/h4-5,9-12,21,28-29H,2-3,6-8H2,1H3/t21-/m1/s1
InChIKey
FYHCHSNOXWVJJT-OAQYLSRUSA-N
Compound name
(1R)-3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

1945
Patents

443.10306 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.110336 200.3
[M+Na]+ 466.092278 210.6
[M-H]- 442.095784 199.8
[M+NH4]+ 461.136883 213.1
[M+K]+ 482.066218 200.9
[M+H-H2O]+ 426.100320 191.9
[M+HCOO]- 488.101261 205.9
[M+CH3COO]- 502.116911 231.3
[M+Na-2H]- 464.077726 201.8
[M]+ 443.10251142 204.1
[M]- 443.10360858 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.