CID 5388264

Nsc634236

Structural Information

Molecular Formula

C₁₈H₃₃NO₃

SMILES

CCOC1C(CCCCN1C(=O)OC(C)(C)C)CC/C=C/C

InChI

InChI=1S/C18H33NO3/c1-6-8-9-12-15-13-10-11-14-19(16(15)21-7-2)17(20)22-18(3,4)5/h6,8,15-16H,7,9-14H2,1-5H3/b8-6+

InChIKey

XWYXTDPNQJDPHV-SOFGYWHQSA-N

Compound name

tert-butyl 2-ethoxy-3-[(E)-pent-3-enyl]azepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.24603 Da
Monoisotopic Mass: 4.3
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]+	312.253306	172.1
[M+Na]+	334.235248	173.8
[M-H]-	310.238754	174.1
[M+NH4]+	329.279853	185.1
[M+K]+	350.209188	176.6
[M+H-H2O]+	294.243290	165.5
[M+HCOO]-	356.244231	186.3
[M+CH3COO]-	370.259881	207.6
[M+Na-2H]-	332.220696	171.4
[M]+	311.24548142	170.7
[M]-	311.24657858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.