CID 2760254

1-cbz-[1,4]diazepan-5-one

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₃

SMILES

C1CN(CCNC1=O)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C13H16N2O3/c16-12-6-8-15(9-7-14-12)13(17)18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,16)

InChIKey

FWIFVWFHEUKZII-UHFFFAOYSA-N

Compound name

benzyl 5-oxo-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 248.11609 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]+	249.123366	153.5
[M+Na]+	271.105308	156.8
[M-H]-	247.108814	156.4
[M+NH4]+	266.149913	165.8
[M+K]+	287.079248	158.5
[M+H-H2O]+	231.113350	144.8
[M+HCOO]-	293.114291	169.4
[M+CH3COO]-	307.129941	189.4
[M+Na-2H]-	269.090756	156.6
[M]+	248.11554142	146.7
[M]-	248.11663858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe