CID 3067397

1-piperazinecarboxylic acid, 4-(3-(dimethylamino)-1-phenylpropyl)-, ethyl ester, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C18H29N3O2
SMILES
CCOC(=O)N1CCN(CC1)C(CCN(C)C)C2=CC=CC=C2
InChI
InChI=1S/C18H29N3O2/c1-4-23-18(22)21-14-12-20(13-15-21)17(10-11-19(2)3)16-8-6-5-7-9-16/h5-9,17H,4,10-15H2,1-3H3
InChIKey
PPVOEXMIMVXCDD-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.22598 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.233256 180.3
[M+Na]+ 342.215198 182.0
[M-H]- 318.218704 183.8
[M+NH4]+ 337.259803 191.6
[M+K]+ 358.189138 180.3
[M+H-H2O]+ 302.223240 169.8
[M+HCOO]- 364.224181 196.5
[M+CH3COO]- 378.239831 213.4
[M+Na-2H]- 340.200646 180.0
[M]+ 319.22543142 179.2
[M]- 319.22652858 179.2
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

patents stripe