CID 113727

Brn 0845256

Structural Information

Molecular Formula
C23H30N2O3
SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC(=C3)C(=O)C)O)C
InChI
InChI=1S/C23H30N2O3/c1-17-7-8-21(13-18(17)2)25-11-9-24(10-12-25)15-22(27)16-28-23-6-4-5-20(14-23)19(3)26/h4-8,13-14,22,27H,9-12,15-16H2,1-3H3
InChIKey
ICALPHVLOAKCMX-UHFFFAOYSA-N
Compound name
1-[3-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.22565 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.232926 195.6
[M+Na]+ 405.214868 198.9
[M-H]- 381.218374 200.0
[M+NH4]+ 400.259473 203.2
[M+K]+ 421.188808 194.1
[M+H-H2O]+ 365.222910 184.5
[M+HCOO]- 427.223851 208.3
[M+CH3COO]- 441.239501 220.5
[M+Na-2H]- 403.200316 192.8
[M]+ 382.22510142 193.8
[M]- 382.22619858 193.8
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.