CID 206116

42882-67-7

Structural Information

Molecular Formula
C20H30N2O3
SMILES
CCOC(=O)N1CCN(CC1)CC(C2=CC3=C(CCCCC3)C=C2)O
InChI
InChI=1S/C20H30N2O3/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/h8-9,14,19,23H,2-7,10-13,15H2,1H3
InChIKey
FYMOZKDNERRWBQ-UHFFFAOYSA-N
Compound name
ethyl 4-[2-hydroxy-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

346.22565 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.23293 182.4
[M+Na]+ 369.21487 182.8
[M-H]- 345.21837 184.9
[M+NH4]+ 364.25947 191.9
[M+K]+ 385.18881 183.5
[M+H-H2O]+ 329.22291 173.1
[M+HCOO]- 391.22385 192.0
[M+CH3COO]- 405.23950 210.4
[M+Na-2H]- 367.20032 181.4
[M]+ 346.22510 174.6
[M]- 346.22620 174.6
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.