CID 113740

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

Structural Information

Molecular Formula
C23H30N2O4
SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)OC)O)C
InChI
InChI=1S/C23H30N2O4/c1-17-8-9-19(14-18(17)2)25-12-10-24(11-13-25)15-20(26)16-29-22-7-5-4-6-21(22)23(27)28-3/h4-9,14,20,26H,10-13,15-16H2,1-3H3
InChIKey
DSPCNFCNGBZPKB-UHFFFAOYSA-N
Compound name
methyl 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.22055 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.227826 198.6
[M+Na]+ 421.209768 201.8
[M-H]- 397.213274 203.1
[M+NH4]+ 416.254373 205.5
[M+K]+ 437.183708 197.7
[M+H-H2O]+ 381.217810 187.3
[M+HCOO]- 443.218751 211.5
[M+CH3COO]- 457.234401 222.0
[M+Na-2H]- 419.195216 196.0
[M]+ 398.22000142 198.1
[M]- 398.22109858 198.1
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.