CID 12590

Heptanedinitrile

Structural Information

Molecular Formula

C₇H₁₀N₂

SMILES

C(CCC#N)CCC#N

InChI

InChI=1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2

InChIKey

LLEVMYXEJUDBTA-UHFFFAOYSA-N

Compound name

heptanedinitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 3670
Patents: 122.0844 Da
Monoisotopic Mass: 0.1
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]+	123.091676	135.7
[M+Na]+	145.073618	144.7
[M-H]-	121.077124	138.1
[M+NH4]+	140.118223	150.7
[M+K]+	161.047558	143.5
[M+H-H2O]+	105.081660	121.8
[M+HCOO]-	167.082601	148.9
[M+CH3COO]-	181.098251	208.8
[M+Na-2H]-	143.059066	139.8
[M]+	122.08385142	129.1
[M]-	122.08494858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe