CID 46941824

790705-08-7

Structural Information

Molecular Formula

C₁₂H₂₁NO₂

SMILES

CC(C)(C)OC(=O)N1CCCC(=C)CC1

InChI

InChI=1S/C12H21NO2/c1-10-6-5-8-13(9-7-10)11(14)15-12(2,3)4/h1,5-9H2,2-4H3

InChIKey

FNRDFZBLWSYXJS-UHFFFAOYSA-N

Compound name

tert-butyl 4-methylideneazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 211.15723 Da
Monoisotopic Mass: 2.2
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]+	212.16451	143.5
[M+Na]+	234.14645	146.7
[M-H]-	210.14995	146.1
[M+NH4]+	229.19105	159.9
[M+K]+	250.12039	150.0
[M+H-H2O]+	194.15449	137.8
[M+HCOO]-	256.15543	159.3
[M+CH3COO]-	270.17108	188.2
[M+Na-2H]-	232.13190	146.2
[M]+	211.15668	138.3
[M]-	211.15778	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe