CID 51624615

1620097-06-4

Structural Information

Molecular Formula

C₁₃H₂₀N₂

SMILES

C[C@@H]1CCN(CCN1)CC2=CC=CC=C2

InChI

InChI=1S/C13H20N2/c1-12-7-9-15(10-8-14-12)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-/m1/s1

InChIKey

PQJUKENLCKCHQX-GFCCVEGCSA-N

Compound name

(5R)-1-benzyl-5-methyl-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
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	149.4
[M-H]-	203.15536	148.8
[M+NH4]+	222.19646	160.5
[M+K]+	243.12580	149.6
[M+H-H2O]+	187.15990	137.8
[M+HCOO]-	249.16084	162.0
[M+CH3COO]-	263.17649	156.1
[M+Na-2H]-	225.13731	150.4
[M]+	204.16209	137.5
[M]-	204.16319	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe