CID 200406

Brn 0566881

Structural Information

Molecular Formula
C21H27ClN2O
SMILES
CC1=CC=CC=C1OCCCCN2CCN(CC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H27ClN2O/c1-18-6-2-3-7-21(18)25-17-5-4-12-23-13-15-24(16-14-23)20-10-8-19(22)9-11-20/h2-3,6-11H,4-5,12-17H2,1H3
InChIKey
JWKLKVSBAUXWEZ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-[4-(2-methylphenoxy)butyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.18118 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18846 188.6
[M+Na]+ 381.17040 193.6
[M-H]- 357.17390 193.6
[M+NH4]+ 376.21500 198.8
[M+K]+ 397.14434 186.5
[M+H-H2O]+ 341.17844 177.2
[M+HCOO]- 403.17938 200.2
[M+CH3COO]- 417.19503 196.7
[M+Na-2H]- 379.15585 189.4
[M]+ 358.18063 188.5
[M]- 358.18173 188.5
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.