CID 2737176

40389-67-1

Structural Information

Molecular Formula

C₁₃H₂₀N₂

SMILES

C1CNCCN(C1)CCC2=CC=CC=C2

InChI

InChI=1S/C13H20N2/c1-2-5-13(6-3-1)7-11-15-10-4-8-14-9-12-15/h1-3,5-6,14H,4,7-12H2

InChIKey

KWDPAPUJVTXSDX-UHFFFAOYSA-N

Compound name

1-(2-phenylethyl)-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 204.16264 Da
Monoisotopic Mass: 1.9
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]+	205.16992	146.3
[M+Na]+	227.15186	148.5
[M-H]-	203.15536	148.4
[M+NH4]+	222.19646	160.2
[M+K]+	243.12580	148.6
[M+H-H2O]+	187.15990	137.6
[M+HCOO]-	249.16084	162.0
[M+CH3COO]-	263.17649	155.7
[M+Na-2H]-	225.13731	151.1
[M]+	204.16209	137.1
[M]-	204.16319	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe