CID 3055347

2-(4-dimethylaminobutoxy)-2'-chlorobibenzyl hydrochloride

Structural Information

Molecular Formula
C20H26ClNO
SMILES
CN(C)CCCCOC1=CC=CC=C1CCC2=CC=CC=C2Cl
InChI
InChI=1S/C20H26ClNO/c1-22(2)15-7-8-16-23-20-12-6-4-10-18(20)14-13-17-9-3-5-11-19(17)21/h3-6,9-12H,7-8,13-16H2,1-2H3
InChIKey
JXIMJKXKBNIAAG-UHFFFAOYSA-N
Compound name
4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

331.1703 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.17758 181.8
[M+Na]+ 354.15952 187.7
[M-H]- 330.16302 188.8
[M+NH4]+ 349.20412 196.9
[M+K]+ 370.13346 182.3
[M+H-H2O]+ 314.16756 173.5
[M+HCOO]- 376.16850 201.2
[M+CH3COO]- 390.18415 216.1
[M+Na-2H]- 352.14497 184.1
[M]+ 331.16975 187.9
[M]- 331.17085 187.9
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

patents stripe