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]+ 345.21728 181.1
[M+Na]+ 367.19922 182.2
[M-H]- 343.20272 184.9
[M+NH4]+ 362.24382 191.2
[M+K]+ 383.17316 182.9
[M+H-H2O]+ 327.20726 171.6
[M+HCOO]- 389.20820 192.2
[M+CH3COO]- 403.22385 211.9
[M+Na-2H]- 365.18467 180.5
[M]+ 344.20945 174.3
[M]- 344.21055 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.