CID 60107827

Tert-butyl n-(2-oxocycloheptyl)carbamate

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CC(C)(C)OC(=O)NC1CCCCCC1=O

InChI

InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-9-7-5-4-6-8-10(9)14/h9H,4-8H2,1-3H3,(H,13,15)

InChIKey

JKQHPVNJIQJWGV-UHFFFAOYSA-N

Compound name

tert-butyl N-(2-oxocycloheptyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.15215 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]+	228.159426	147.5
[M+Na]+	250.141368	149.6
[M-H]-	226.144874	151.3
[M+NH4]+	245.185973	164.1
[M+K]+	266.115308	153.9
[M+H-H2O]+	210.149410	142.4
[M+HCOO]-	272.150351	165.6
[M+CH3COO]-	286.166001	192.2
[M+Na-2H]-	248.126816	150.4
[M]+	227.15160142	142.4
[M]-	227.15269858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe