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]+ 369.21728 191.8
[M+Na]+ 391.19922 195.9
[M-H]- 367.20272 196.3
[M+NH4]+ 386.24382 200.1
[M+K]+ 407.17316 190.7
[M+H-H2O]+ 351.20726 180.7
[M+HCOO]- 413.20820 205.9
[M+CH3COO]- 427.22385 216.7
[M+Na-2H]- 389.18467 190.6
[M]+ 368.20945 190.2
[M]- 368.21055 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.