CID 1514350

1-benzyl-hexahydro-4h-azepin-4-one

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

C1CC(=O)CCN(C1)CC2=CC=CC=C2

InChI

InChI=1S/C13H17NO/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2

InChIKey

RRVIUDRKTCAHQZ-UHFFFAOYSA-N

Compound name

1-benzylazepan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 265
Patents: 203.13101 Da
Monoisotopic Mass: 1.6
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]+	204.138286	143.3
[M+Na]+	226.120228	146.8
[M-H]-	202.123734	148.6
[M+NH4]+	221.164833	159.4
[M+K]+	242.094168	148.1
[M+H-H2O]+	186.128270	136.2
[M+HCOO]-	248.129211	162.1
[M+CH3COO]-	262.144861	186.6
[M+Na-2H]-	224.105676	147.8
[M]+	203.13046142	136.4
[M]-	203.13155858	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe