CID 21105

1-(cyclohexylmethyl)hexahydro-1h-azepine hydrochloride

Structural Information

Molecular Formula

C₁₃H₂₅N

SMILES

C1CCCN(CC1)CC2CCCCC2

InChI

InChI=1S/C13H25N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h13H,1-12H2

InChIKey

JOKJXCSPVBPWKT-UHFFFAOYSA-N

Compound name

1-(cyclohexylmethyl)azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 195.1987 Da
Monoisotopic Mass: 3.8
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]+	196.20598	145.9
[M+Na]+	218.18792	145.2
[M-H]-	194.19142	149.6
[M+NH4]+	213.23252	161.7
[M+K]+	234.16186	146.6
[M+H-H2O]+	178.19596	138.2
[M+HCOO]-	240.19690	160.1
[M+CH3COO]-	254.21255	155.0
[M+Na-2H]-	216.17337	148.0
[M]+	195.19815	133.8
[M]-	195.19925	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe