CID 27949

16597-38-9

Structural Information

Molecular Formula

C₇H₁₄N₂O

SMILES

CN1CCCCN(C1=O)C

InChI

InChI=1S/C7H14N2O/c1-8-5-3-4-6-9(2)7(8)10/h3-6H2,1-2H3

InChIKey

BSVHATKBZZYYIC-UHFFFAOYSA-N

Compound name

1,3-dimethyl-1,3-diazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 65
Patents: 142.11061 Da
Monoisotopic Mass: 0.2
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]+	143.117886	124.8
[M+Na]+	165.099828	130.3
[M-H]-	141.103334	126.6
[M+NH4]+	160.144433	142.6
[M+K]+	181.073768	133.8
[M+H-H2O]+	125.107870	117.8
[M+HCOO]-	187.108811	142.8
[M+CH3COO]-	201.124461	177.4
[M+Na-2H]-	163.085276	129.6
[M]+	142.11006142	119.2
[M]-	142.11115858	119.2

Literature stripe

literature stripe

Patent stripe

patents stripe