CID 11970430

26244-73-5

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)NCCO1

InChI

InChI=1S/C6H9NO2/c1-5-4-6(8)7-2-3-9-5/h4H,2-3H2,1H3,(H,7,8)

InChIKey

LQOSMNPESNBCQK-UHFFFAOYSA-N

Compound name

7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 127.06333 Da
Monoisotopic Mass: -0.1
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]+	128.07061	123.1
[M+Na]+	150.05255	132.8
[M+NH4]+	145.09715	130.1
[M+K]+	166.02649	129.8
[M-H]-	126.05605	124.6
[M+Na-2H]-	148.03800	128.0
[M]+	127.06278	124.7
[M]-	127.06388	124.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.