CID 132693

Las 30538

Structural Information

Molecular Formula
C28H31F2NO2
SMILES
CC1=C(C(=CC=C1)C)OCCN2CCC(CC2)C(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O
InChI
InChI=1S/C28H31F2NO2/c1-20-4-3-5-21(2)27(20)33-19-18-31-16-14-24(15-17-31)28(32,22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h3-13,24,32H,14-19H2,1-2H3
InChIKey
BIZCZAJFIUSFDU-UHFFFAOYSA-N
Compound name
[1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

451.2323 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.23958 214.2
[M+Na]+ 474.22152 218.4
[M-H]- 450.22502 220.2
[M+NH4]+ 469.26612 220.1
[M+K]+ 490.19546 210.7
[M+H-H2O]+ 434.22956 200.4
[M+HCOO]- 496.23050 225.3
[M+CH3COO]- 510.24615 232.3
[M+Na-2H]- 472.20697 211.9
[M]+ 451.23175 208.9
[M]- 451.23285 208.9
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

patents stripe