CID 13556029

Benzenemethanamine, n-(4-(3-(4-(2-methoxyphenyl)-1-piperazinyl)propoxy)phenyl)-, trihydrochloride

Structural Information

Molecular Formula
C27H33N3O2
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCOC3=CC=C(C=C3)NCC4=CC=CC=C4
InChI
InChI=1S/C27H33N3O2/c1-31-27-11-6-5-10-26(27)30-19-17-29(18-20-30)16-7-21-32-25-14-12-24(13-15-25)28-22-23-8-3-2-4-9-23/h2-6,8-15,28H,7,16-22H2,1H3
InChIKey
NDFYLMIBHYRZFT-UHFFFAOYSA-N
Compound name
N-benzyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.25726 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.26454 207.9
[M+Na]+ 454.24648 209.5
[M-H]- 430.24998 215.4
[M+NH4]+ 449.29108 212.8
[M+K]+ 470.22042 202.7
[M+H-H2O]+ 414.25452 193.7
[M+HCOO]- 476.25546 224.3
[M+CH3COO]- 490.27111 213.9
[M+Na-2H]- 452.23193 209.3
[M]+ 431.25671 205.4
[M]- 431.25781 205.4
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.