CID 22297

Isometheptene

Structural Information

Molecular Formula

C₉H₁₉N

SMILES

CC(CCC=C(C)C)NC

InChI

InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3

InChIKey

XVQUOJBERHHONY-UHFFFAOYSA-N

Compound name

N,6-dimethylhept-5-en-2-amine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 53
References: 3403
Patents: 141.15175 Da
Monoisotopic Mass: 2.5
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	136.6
[M+Na]+	164.140968	141.6
[M-H]-	140.144474	136.6
[M+NH4]+	159.185573	158.1
[M+K]+	180.114908	140.9
[M+H-H2O]+	124.149010	131.6
[M+HCOO]-	186.149951	158.6
[M+CH3COO]-	200.165601	181.2
[M+Na-2H]-	162.126416	139.7
[M]+	141.15120142	136.1
[M]-	141.15229858	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe