CID 218030

1-piperazinepropanenitrile, 4-(1-(4-methoxyphenyl)-3-phenylpropyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C23H29N3O
SMILES
COC1=CC=C(C=C1)C(CCC2=CC=CC=C2)N3CCN(CC3)CCC#N
InChI
InChI=1S/C23H29N3O/c1-27-22-11-9-21(10-12-22)23(13-8-20-6-3-2-4-7-20)26-18-16-25(17-19-26)15-5-14-24/h2-4,6-7,9-12,23H,5,8,13,15-19H2,1H3
InChIKey
WFIQMKCWOMBPRO-UHFFFAOYSA-N
Compound name
3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.23105 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.238326 188.1
[M+Na]+ 386.220268 193.0
[M-H]- 362.223774 190.7
[M+NH4]+ 381.264873 195.4
[M+K]+ 402.194208 185.1
[M+H-H2O]+ 346.228310 169.9
[M+HCOO]- 408.229251 199.5
[M+CH3COO]- 422.244901 225.6
[M+Na-2H]- 384.205716 188.0
[M]+ 363.23050142 180.2
[M]- 363.23159858 180.2
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.