CID 118239

3,3,5-trimethylazepane

Structural Information

Molecular Formula

C₉H₁₉N

SMILES

CC1CCNCC(C1)(C)C

InChI

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

InChIKey

YBRAVTNTXVZNMD-UHFFFAOYSA-N

Compound name

3,3,5-trimethylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
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]+	142.15903	128.3
[M+Na]+	164.14097	137.2
[M+NH4]+	159.18557	137.6
[M+K]+	180.11491	131.3
[M-H]-	140.14447	129.5
[M+Na-2H]-	162.12642	134.7
[M]+	141.15120	129.9
[M]-	141.15230	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe