CID 198217

40400-44-0

Structural Information

Molecular Formula
C20H24ClNO2
SMILES
CN(C)CCO[C@@H]1[C@H](CCOC2=C1C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C20H24ClNO2/c1-22(2)11-13-24-20-17(15-6-4-3-5-7-15)10-12-23-19-14-16(21)8-9-18(19)20/h3-9,14,17,20H,10-13H2,1-2H3/t17-,20-/m1/s1
InChIKey
AEKUFWAERARTIJ-YLJYHZDGSA-N
Compound name
2-[[(4R,5R)-8-chloro-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]oxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.14957 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15685 183.2
[M+Na]+ 368.13879 195.9
[M+NH4]+ 363.18339 191.7
[M+K]+ 384.11273 188.3
[M-H]- 344.14229 190.0
[M+Na-2H]- 366.12424 190.0
[M]+ 345.14902 187.5
[M]- 345.15012 187.5
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.