CID 11971044

Brn 4597433

Structural Information

Molecular Formula
C28H30ClN3O2
SMILES
CC1=C(NC2=CC=CC=C12)C3=CC=C(C=C3)OCC(CN4CCN(CC4)C5=CC=CC=C5Cl)O
InChI
InChI=1S/C28H30ClN3O2/c1-20-24-6-2-4-8-26(24)30-28(20)21-10-12-23(13-11-21)34-19-22(33)18-31-14-16-32(17-15-31)27-9-5-3-7-25(27)29/h2-13,22,30,33H,14-19H2,1H3
InChIKey
RIZKCCNIAYHENX-UHFFFAOYSA-N
Compound name
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[4-(3-methyl-1H-indol-2-yl)phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.20267 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.20995 216.0
[M+Na]+ 498.19189 221.4
[M-H]- 474.19539 222.1
[M+NH4]+ 493.23649 221.0
[M+K]+ 514.16583 211.8
[M+H-H2O]+ 458.19993 203.3
[M+HCOO]- 520.20087 223.0
[M+CH3COO]- 534.21652 221.6
[M+Na-2H]- 496.17734 213.2
[M]+ 475.20212 215.3
[M]- 475.20322 215.3
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.