CID 118240

Hexahydro-3,5,5-trimethyl-1h-azepine

Structural Information

Molecular Formula

C₉H₁₉N

SMILES

CC1CC(CCNC1)(C)C

InChI

InChI=1S/C9H19N/c1-8-6-9(2,3)4-5-10-7-8/h8,10H,4-7H2,1-3H3

InChIKey

NJRGRJVSEHQKAM-UHFFFAOYSA-N

Compound name

3,5,5-trimethylazepane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 43
Patents: 141.15175 Da
Monoisotopic Mass: 2.3
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]+	142.159026	128.2
[M+Na]+	164.140968	132.0
[M-H]-	140.144474	129.7
[M+NH4]+	159.185573	148.3
[M+K]+	180.114908	133.9
[M+H-H2O]+	124.149010	122.9
[M+HCOO]-	186.149951	144.9
[M+CH3COO]-	200.165601	175.5
[M+Na-2H]-	162.126416	133.1
[M]+	141.15120142	120.0
[M]-	141.15229858	120.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe