CID 177798850

Methyl 3-methyl-5-oxo-1,4-oxazepane-3-carboxylate

Structural Information

Molecular Formula

C₈H₁₃NO₄

SMILES

CC1(COCCC(=O)N1)C(=O)OC

InChI

InChI=1S/C8H13NO4/c1-8(7(11)12-2)5-13-4-3-6(10)9-8/h3-5H2,1-2H3,(H,9,10)

InChIKey

NTLUSTLBVLGKAR-UHFFFAOYSA-N

Compound name

methyl 3-methyl-5-oxo-1,4-oxazepane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 187.08446 Da
Monoisotopic Mass: -0.8
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]+	188.091736	132.4
[M+Na]+	210.073678	136.9
[M-H]-	186.077184	134.8
[M+NH4]+	205.118283	149.3
[M+K]+	226.047618	141.7
[M+H-H2O]+	170.081720	126.8
[M+HCOO]-	232.082661	149.0
[M+CH3COO]-	246.098311	178.9
[M+Na-2H]-	208.059126	138.0
[M]+	187.08391142	128.2
[M]-	187.08500858	128.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.