CID 206106

1-piperazinecarboxylic acid, 4-(2-oxo-2-(6,7,8,9-tetrahydro-5h-benzocyclohepten-2-yl)ethyl)-,ethyl ester, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C20H28N2O3
SMILES
CCOC(=O)N1CCN(CC1)CC(=O)C2=CC3=C(CCCCC3)C=C2
InChI
InChI=1S/C20H28N2O3/c1-2-25-20(24)22-12-10-21(11-13-22)15-19(23)18-9-8-16-6-4-3-5-7-17(16)14-18/h8-9,14H,2-7,10-13,15H2,1H3
InChIKey
WPGHNNJSMQFPBL-UHFFFAOYSA-N
Compound name
ethyl 4-[2-oxo-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.21 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.217276 181.1
[M+Na]+ 367.199218 182.2
[M-H]- 343.202724 184.9
[M+NH4]+ 362.243823 191.2
[M+K]+ 383.173158 182.9
[M+H-H2O]+ 327.207260 171.6
[M+HCOO]- 389.208201 192.2
[M+CH3COO]- 403.223851 211.9
[M+Na-2H]- 365.184666 180.5
[M]+ 344.20945142 174.3
[M]- 344.21054858 174.3
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.