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]+ 399.22783 198.6
[M+Na]+ 421.20977 201.8
[M-H]- 397.21327 203.1
[M+NH4]+ 416.25437 205.5
[M+K]+ 437.18371 197.7
[M+H-H2O]+ 381.21781 187.3
[M+HCOO]- 443.21875 211.5
[M+CH3COO]- 457.23440 222.0
[M+Na-2H]- 419.19522 196.0
[M]+ 398.22000 198.1
[M]- 398.22110 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.