CID 113742

2-propanol, 1-(4-(3,4-dimethylphenyl)piperazinyl)-3-(2-propionylphenoxy)-, dihydrochloride

Structural Information

Molecular Formula
C24H32N2O3
SMILES
CCC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC(=C(C=C3)C)C)O
InChI
InChI=1S/C24H32N2O3/c1-4-23(28)22-7-5-6-8-24(22)29-17-21(27)16-25-11-13-26(14-12-25)20-10-9-18(2)19(3)15-20/h5-10,15,21,27H,4,11-14,16-17H2,1-3H3
InChIKey
GCDJVKGOMYPQLM-UHFFFAOYSA-N
Compound name
1-[2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2413 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.24858 200.0
[M+Na]+ 419.23052 202.8
[M-H]- 395.23402 204.2
[M+NH4]+ 414.27512 207.0
[M+K]+ 435.20446 197.8
[M+H-H2O]+ 379.23856 188.7
[M+HCOO]- 441.23950 212.3
[M+CH3COO]- 455.25515 223.4
[M+Na-2H]- 417.21597 196.7
[M]+ 396.24075 198.5
[M]- 396.24185 198.5
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.