CID 3044400

Crl 40,150

Structural Information

Molecular Formula
C21H26N2O3
SMILES
C1CN(CCN1CC2COC3=CC=CC=C3O2)CC(C4=CC=CC=C4)O
InChI
InChI=1S/C21H26N2O3/c24-19(17-6-2-1-3-7-17)15-23-12-10-22(11-13-23)14-18-16-25-20-8-4-5-9-21(20)26-18/h1-9,18-19,24H,10-16H2
InChIKey
RFIOEOOTTMCIHT-UHFFFAOYSA-N
Compound name
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

354.19434 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.201616 186.2
[M+Na]+ 377.183558 188.3
[M-H]- 353.187064 191.7
[M+NH4]+ 372.228163 192.5
[M+K]+ 393.157498 185.5
[M+H-H2O]+ 337.191600 174.5
[M+HCOO]- 399.192541 195.3
[M+CH3COO]- 413.208191 193.1
[M+Na-2H]- 375.169006 188.8
[M]+ 354.19379142 181.1
[M]- 354.19488858 181.1
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.