CID 3043087

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

Structural Information

Molecular Formula

C₁₉H₂₈N₂O₂

SMILES

CCOC(=O)N1CCN(CC1)CC2=CC3=C(CCCCC3)C=C2

InChI

InChI=1S/C19H28N2O2/c1-2-23-19(22)21-12-10-20(11-13-21)15-16-8-9-17-6-4-3-5-7-18(17)14-16/h8-9,14H,2-7,10-13,15H2,1H3

InChIKey

GSQGAHSFHMHGCU-UHFFFAOYSA-N

Compound name

ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.2151 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.222376	175.9
[M+Na]+	339.204318	177.5
[M-H]-	315.207824	179.7
[M+NH4]+	334.248923	187.3
[M+K]+	355.178258	177.6
[M+H-H2O]+	299.212360	166.4
[M+HCOO]-	361.213301	187.9
[M+CH3COO]-	375.228951	207.0
[M+Na-2H]-	337.189766	176.6
[M]+	316.21455142	168.6
[M]-	316.21564858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.