CID 84715780

Benzyl 4-bromo-5-oxoazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₆BrNO₃

SMILES

C1CN(CCC(=O)C1Br)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C14H16BrNO3/c15-12-6-8-16(9-7-13(12)17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2

InChIKey

RORBKABBFUNMTN-UHFFFAOYSA-N

Compound name

benzyl 4-bromo-5-oxoazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 325.03137 Da
Monoisotopic Mass: 2.3
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]+	326.038646	160.7
[M+Na]+	348.020588	167.6
[M-H]-	324.024094	168.6
[M+NH4]+	343.065193	176.0
[M+K]+	363.994528	161.9
[M+H-H2O]+	308.028630	159.6
[M+HCOO]-	370.029571	176.8
[M+CH3COO]-	384.045221	201.9
[M+Na-2H]-	346.006036	164.2
[M]+	325.03082142	173.8
[M]-	325.03191858	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe