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]+ 340.23833 187.1
[M+Na]+ 362.22027 191.5
[M-H]- 338.22377 191.1
[M+NH4]+ 357.26487 195.9
[M+K]+ 378.19421 185.5
[M+H-H2O]+ 322.22831 174.6
[M+HCOO]- 384.22925 202.0
[M+CH3COO]- 398.24490 213.2
[M+Na-2H]- 360.20572 188.5
[M]+ 339.23050 185.4
[M]- 339.23160 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.