CID 12236513

1-(propan-2-yl)-1,4-diazepane

Structural Information

Molecular Formula

C₈H₁₈N₂

SMILES

CC(C)N1CCCNCC1

InChI

InChI=1S/C8H18N2/c1-8(2)10-6-3-4-9-5-7-10/h8-9H,3-7H2,1-2H3

InChIKey

XEGFJPJTBTYPNB-UHFFFAOYSA-N

Compound name

1-propan-2-yl-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 714
Patents: 142.147 Da
Monoisotopic Mass: 0.4
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]+	143.154276	128.8
[M+Na]+	165.136218	131.2
[M-H]-	141.139724	128.4
[M+NH4]+	160.180823	145.3
[M+K]+	181.110158	134.0
[M+H-H2O]+	125.144260	121.4
[M+HCOO]-	187.145201	143.7
[M+CH3COO]-	201.160851	175.4
[M+Na-2H]-	163.121666	132.8
[M]+	142.14645142	119.7
[M]-	142.14754858	119.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe