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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.22238 178.1
[M+Na]+ 339.20432 187.3
[M+NH4]+ 334.24892 184.8
[M+K]+ 355.17826 181.4
[M-H]- 315.20782 180.7
[M+Na-2H]- 337.18977 182.3
[M]+ 316.21455 180.0
[M]- 316.21565 180.0
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.