CID 12289912

1-benzoyl-1,4-diazepane

Structural Information

Molecular Formula

C₁₂H₁₆N₂O

SMILES

C1CNCCN(C1)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H16N2O/c15-12(11-5-2-1-3-6-11)14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-10H2

InChIKey

OXDBLZCQNCJHHX-UHFFFAOYSA-N

Compound name

1,4-diazepan-1-yl(phenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 204.12627 Da
Monoisotopic Mass: 1.1
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]+	205.13355	144.2
[M+Na]+	227.11549	146.9
[M-H]-	203.11899	146.7
[M+NH4]+	222.16009	158.0
[M+K]+	243.08943	147.8
[M+H-H2O]+	187.12353	135.8
[M+HCOO]-	249.12447	159.7
[M+CH3COO]-	263.14012	153.9
[M+Na-2H]-	225.10094	148.4
[M]+	204.12572	134.7
[M]-	204.12682	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe