CID 83824907

1780196-03-3

Structural Information

Molecular Formula

C₁₃H₂₃NO₃

SMILES

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

InChI

InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-8-4-5-11(6-9-14)7-10-15/h10-11H,4-9H2,1-3H3

InChIKey

QSRWJISLDIEUEY-UHFFFAOYSA-N

Compound name

tert-butyl 4-(2-oxoethyl)azepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 241.1678 Da
Monoisotopic Mass: 1.6
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]+	242.17508	150.9
[M+Na]+	264.15702	153.6
[M-H]-	240.16052	153.4
[M+NH4]+	259.20162	166.1
[M+K]+	280.13096	157.4
[M+H-H2O]+	224.16506	144.8
[M+HCOO]-	286.16600	166.7
[M+CH3COO]-	300.18165	192.9
[M+Na-2H]-	262.14247	153.3
[M]+	241.16725	147.5
[M]-	241.16835	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe