CID 2771750

2-phenyl-1,4-diazepane

Structural Information

Molecular Formula

C₁₁H₁₆N₂

SMILES

C1CNCC(NC1)C2=CC=CC=C2

InChI

InChI=1S/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h1-3,5-6,11-13H,4,7-9H2

InChIKey

PQOLMVXRIQLMNF-UHFFFAOYSA-N

Compound name

2-phenyl-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 176.13135 Da
Monoisotopic Mass: 1.0
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]+	177.13863	140.6
[M+Na]+	199.12057	150.6
[M+NH4]+	194.16517	148.2
[M+K]+	215.09451	145.3
[M-H]-	175.12407	142.9
[M+Na-2H]-	197.10602	147.8
[M]+	176.13080	142.5
[M]-	176.13190	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe