CID 783157

1-piperazinecarboxylic acid, 4-((3-chlorophenyl)methyl)-, ethyl ester, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C14H19ClN2O2
SMILES
CCOC(=O)N1CCN(CC1)CC2=CC(=CC=C2)Cl
InChI
InChI=1S/C14H19ClN2O2/c1-2-19-14(18)17-8-6-16(7-9-17)11-12-4-3-5-13(15)10-12/h3-5,10H,2,6-9,11H2,1H3
InChIKey
AJZRLDONDJGGOX-UHFFFAOYSA-N
Compound name
ethyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

282.1135 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.120776 164.7
[M+Na]+ 305.102718 170.8
[M-H]- 281.106224 167.5
[M+NH4]+ 300.147323 178.5
[M+K]+ 321.076658 166.5
[M+H-H2O]+ 265.110760 156.0
[M+HCOO]- 327.111701 177.0
[M+CH3COO]- 341.127351 197.1
[M+Na-2H]- 303.088166 166.6
[M]+ 282.11295142 164.6
[M]- 282.11404858 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.