CID 1512681

Benzyl 4-oxoazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

C1CC(=O)CCN(C1)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C14H17NO3/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2

InChIKey

ORJQXZSDLARZBC-UHFFFAOYSA-N

Compound name

benzyl 4-oxoazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 247.12085 Da
Monoisotopic Mass: 1.4
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]+	248.12813	155.9
[M+Na]+	270.11007	165.4
[M+NH4]+	265.15467	162.3
[M+K]+	286.08401	160.9
[M-H]-	246.11357	157.9
[M+Na-2H]-	268.09552	161.9
[M]+	247.12030	157.6
[M]-	247.12140	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe