CID 10220648

204255-02-7

Structural Information

Molecular Formula

C₁₄H₂₃NO₃

SMILES

CCC(CC)O[C@@H]1C=C(C[C@@H]2[C@H]1N2)C(=O)OCC

InChI

InChI=1S/C14H23NO3/c1-4-10(5-2)18-12-8-9(14(16)17-6-3)7-11-13(12)15-11/h8,10-13,15H,4-7H2,1-3H3/t11-,12-,13-/m1/s1

InChIKey

HPKPKUHYXGQYRO-JHJVBQTASA-N

Compound name

ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 253.1678 Da
Monoisotopic Mass: 2.1
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]+	254.175076	163.2
[M+Na]+	276.157018	170.6
[M-H]-	252.160524	165.1
[M+NH4]+	271.201623	174.9
[M+K]+	292.130958	166.7
[M+H-H2O]+	236.165060	156.3
[M+HCOO]-	298.166001	179.3
[M+CH3COO]-	312.181651	198.4
[M+Na-2H]-	274.142466	164.5
[M]+	253.16725142	167.6
[M]-	253.16834858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.