CID 162414

Compound 65/359

Structural Information

Molecular Formula
C21H27ClN2O4
SMILES
COC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=CC=C(C=C3)Cl)O)OC
InChI
InChI=1S/C21H27ClN2O4/c1-26-20-8-5-17(13-21(20)27-2)24-11-9-23(10-12-24)14-18(25)15-28-19-6-3-16(22)4-7-19/h3-8,13,18,25H,9-12,14-15H2,1-2H3
InChIKey
ZNVZCBHKFQZYQF-UHFFFAOYSA-N
Compound name
1-(4-chlorophenoxy)-3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.16592 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17320 195.8
[M+Na]+ 429.15514 200.5
[M-H]- 405.15864 200.3
[M+NH4]+ 424.19974 203.4
[M+K]+ 445.12908 195.4
[M+H-H2O]+ 389.16318 184.9
[M+HCOO]- 451.16412 205.6
[M+CH3COO]- 465.17977 220.0
[M+Na-2H]- 427.14059 194.9
[M]+ 406.16537 198.2
[M]- 406.16647 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.