CID 21962087

179686-38-5

Structural Information

Molecular Formula

C₁₀H₁₈N₂O₃

SMILES

CC(C)(C)OC(=O)N1CCCNC(=O)C1

InChI

InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-11-8(13)7-12/h4-7H2,1-3H3,(H,11,13)

InChIKey

ITRUBUQWGNAYGG-UHFFFAOYSA-N

Compound name

tert-butyl 3-oxo-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 214.13174 Da
Monoisotopic Mass: 0.6
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]+	215.13902	143.8
[M+Na]+	237.12096	147.4
[M-H]-	213.12446	144.0
[M+NH4]+	232.16556	158.0
[M+K]+	253.09490	151.0
[M+H-H2O]+	197.12900	136.7
[M+HCOO]-	259.12994	157.7
[M+CH3COO]-	273.14559	184.6
[M+Na-2H]-	235.10641	147.0
[M]+	214.13119	137.9
[M]-	214.13229	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe