CID 3049846

1-piperazinecarboxylic acid, 4-(2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)-, ethyl ester, (e)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C19H29ClN4O2
SMILES
CCOC(=O)N1CCN(CC1)CCN2CCN(CC2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C19H29ClN4O2/c1-2-26-19(25)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)18-5-3-4-17(20)16-18/h3-5,16H,2,6-15H2,1H3
InChIKey
DBZOWYZZIBOWQQ-UHFFFAOYSA-N
Compound name
ethyl 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1979 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.20518 194.3
[M+Na]+ 403.18712 197.0
[M-H]- 379.19062 195.9
[M+NH4]+ 398.23172 200.4
[M+K]+ 419.16106 191.3
[M+H-H2O]+ 363.19516 181.5
[M+HCOO]- 425.19610 198.9
[M+CH3COO]- 439.21175 215.8
[M+Na-2H]- 401.17257 192.1
[M]+ 380.19735 190.2
[M]- 380.19845 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.