CID 103874

2,6-dimethyl-5-heptenenitrile

Structural Information

Molecular Formula

C₉H₁₅N

SMILES

CC(CCC=C(C)C)C#N

InChI

InChI=1S/C9H15N/c1-8(2)5-4-6-9(3)7-10/h5,9H,4,6H2,1-3H3

InChIKey

BMVIJPTWXRECLB-UHFFFAOYSA-N

Compound name

2,6-dimethylhept-5-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 137.12045 Da
Monoisotopic Mass: 2.8
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]+	138.127726	131.9
[M+Na]+	160.109668	139.9
[M-H]-	136.113174	132.7
[M+NH4]+	155.154273	151.8
[M+K]+	176.083608	138.8
[M+H-H2O]+	120.117710	120.9
[M+HCOO]-	182.118651	149.9
[M+CH3COO]-	196.134301	190.3
[M+Na-2H]-	158.095116	135.3
[M]+	137.11990142	127.4
[M]-	137.12099858	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe