CID 57633782

Dtxsid101384121

Structural Information

Molecular Formula
C22H26BrF2NO2
SMILES
CC(C)(CC1CC2=CC=CC=C2C1)NC[C@H](COC3=C(C(=CC(=C3)Br)F)F)O
InChI
InChI=1S/C22H26BrF2NO2/c1-22(2,11-14-7-15-5-3-4-6-16(15)8-14)26-12-18(27)13-28-20-10-17(23)9-19(24)21(20)25/h3-6,9-10,14,18,26-27H,7-8,11-13H2,1-2H3/t18-/m1/s1
InChIKey
WJFCZBGOAXXCSX-GOSISDBHSA-N
Compound name
(2R)-1-(5-bromo-2,3-difluorophenoxy)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

453.1115 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.11878 209.2
[M+Na]+ 476.10072 217.2
[M-H]- 452.10422 214.6
[M+NH4]+ 471.14532 223.7
[M+K]+ 492.07466 203.7
[M+H-H2O]+ 436.10876 205.9
[M+HCOO]- 498.10970 222.5
[M+CH3COO]- 512.12535 228.6
[M+Na-2H]- 474.08617 208.3
[M]+ 453.11095 225.9
[M]- 453.11205 225.9
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.