CID 84048302

Methyl 1,4-oxazepane-5-carboxylate

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

COC(=O)C1CCOCCN1

InChI

InChI=1S/C7H13NO3/c1-10-7(9)6-2-4-11-5-3-8-6/h6,8H,2-5H2,1H3

InChIKey

FXDMGMAWGOGVCR-UHFFFAOYSA-N

Compound name

methyl 1,4-oxazepane-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 159.08954 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]+	160.096816	127.5
[M+Na]+	182.078758	130.4
[M-H]-	158.082264	129.3
[M+NH4]+	177.123363	143.3
[M+K]+	198.052698	135.4
[M+H-H2O]+	142.086800	121.3
[M+HCOO]-	204.087741	144.0
[M+CH3COO]-	218.103391	174.1
[M+Na-2H]-	180.064206	132.9
[M]+	159.08899142	121.5
[M]-	159.09008858	121.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe