CID 200446

2087-12-9

Structural Information

Molecular Formula
C21H29N3O
SMILES
CC1=C(C(=CC=C1)C)OCCCCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C21H29N3O/c1-18-8-7-9-19(2)21(18)25-17-6-5-12-23-13-15-24(16-14-23)20-10-3-4-11-22-20/h3-4,7-11H,5-6,12-17H2,1-2H3
InChIKey
BDNVQMKFONBJRR-UHFFFAOYSA-N
Compound name
1-[4-(2,6-dimethylphenoxy)butyl]-4-pyridin-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.23105 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.238326 187.1
[M+Na]+ 362.220268 191.5
[M-H]- 338.223774 191.1
[M+NH4]+ 357.264873 195.9
[M+K]+ 378.194208 185.5
[M+H-H2O]+ 322.228310 174.6
[M+HCOO]- 384.229251 202.0
[M+CH3COO]- 398.244901 213.2
[M+Na-2H]- 360.205716 188.5
[M]+ 339.23050142 185.4
[M]- 339.23159858 185.4
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.