CID 371091

Nsc645037

Structural Information

Molecular Formula

C₆H₁₀N₂O₂

SMILES

COC1=CC(=O)NCCN1

InChI

InChI=1S/C6H10N2O2/c1-10-6-4-5(9)7-2-3-8-6/h4,8H,2-3H2,1H3,(H,7,9)

InChIKey

IMYLZOHOVSFEDT-UHFFFAOYSA-N

Compound name

7-methoxy-1,2,3,4-tetrahydro-1,4-diazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 142.07423 Da
Monoisotopic Mass: -0.3
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]+	143.08151	124.7
[M+Na]+	165.06345	129.8
[M-H]-	141.06695	124.0
[M+NH4]+	160.10805	140.8
[M+K]+	181.03739	132.3
[M+H-H2O]+	125.07149	117.7
[M+HCOO]-	187.07243	141.7
[M+CH3COO]-	201.08808	170.0
[M+Na-2H]-	163.04890	130.5
[M]+	142.07368	117.5
[M]-	142.07478	117.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.