CID 214140

Abbott-16612

Structural Information

Molecular Formula
C28H41ClN2O
SMILES
CCC(C)(C)C1=CC=C(C=C1)OCCCCCCN2CCN(CC2)C3=C(C=C(C=C3)C)Cl
InChI
InChI=1S/C28H41ClN2O/c1-5-28(3,4)24-11-13-25(14-12-24)32-21-9-7-6-8-16-30-17-19-31(20-18-30)27-15-10-23(2)22-26(27)29/h10-15,22H,5-9,16-21H2,1-4H3
InChIKey
HQENYNYDKVBTFV-UHFFFAOYSA-N
Compound name
1-(2-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.29074 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29802 220.1
[M+Na]+ 479.27996 223.3
[M-H]- 455.28346 224.6
[M+NH4]+ 474.32456 226.7
[M+K]+ 495.25390 215.3
[M+H-H2O]+ 439.28800 208.1
[M+HCOO]- 501.28894 227.6
[M+CH3COO]- 515.30459 236.1
[M+Na-2H]- 477.26541 217.3
[M]+ 456.29019 222.4
[M]- 456.29129 222.4
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.