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]+ 283.12078 164.7
[M+Na]+ 305.10272 170.8
[M-H]- 281.10622 167.5
[M+NH4]+ 300.14732 178.5
[M+K]+ 321.07666 166.5
[M+H-H2O]+ 265.11076 156.0
[M+HCOO]- 327.11170 177.0
[M+CH3COO]- 341.12735 197.1
[M+Na-2H]- 303.08817 166.6
[M]+ 282.11295 164.6
[M]- 282.11405 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.