CID 4285323

106953-99-5

Structural Information

Molecular Formula
C28H41ClN2O
SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)CCCOC3=CC=C(C=C3)C(C)(C)CC(C)(C)C)Cl
InChI
InChI=1S/C28H41ClN2O/c1-22-8-11-24(20-26(22)29)31-17-15-30(16-18-31)14-7-19-32-25-12-9-23(10-13-25)28(5,6)21-27(2,3)4/h8-13,20H,7,14-19,21H2,1-6H3
InChIKey
CKSDKVQVVABRPI-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methylphenyl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.29074 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29802 219.9
[M+Na]+ 479.27996 223.6
[M-H]- 455.28346 224.9
[M+NH4]+ 474.32456 226.7
[M+K]+ 495.25390 216.3
[M+H-H2O]+ 439.28800 208.6
[M+HCOO]- 501.28894 225.8
[M+CH3COO]- 515.30459 236.0
[M+Na-2H]- 477.26541 218.2
[M]+ 456.29019 221.7
[M]- 456.29129 221.7
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.