CID 113738

Benzaldehyde, o-(2-hydroxy-3-(4-(3,4-xylyl)-1-piperazinyl)propoxy)-, dihydrochloride

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C=O)O)C
InChI
InChI=1S/C22H28N2O3/c1-17-7-8-20(13-18(17)2)24-11-9-23(10-12-24)14-21(26)16-27-22-6-4-3-5-19(22)15-25/h3-8,13,15,21,26H,9-12,14,16H2,1-2H3
InChIKey
BPBJCHBGQMNVKZ-UHFFFAOYSA-N
Compound name
2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.217276 191.8
[M+Na]+ 391.199218 195.9
[M-H]- 367.202724 196.3
[M+NH4]+ 386.243823 200.1
[M+K]+ 407.173158 190.7
[M+H-H2O]+ 351.207260 180.7
[M+HCOO]- 413.208201 205.9
[M+CH3COO]- 427.223851 216.7
[M+Na-2H]- 389.184666 190.6
[M]+ 368.20945142 190.2
[M]- 368.21054858 190.2
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.