CID 94345

2-hexenedinitrile

Structural Information

Molecular Formula

C₆H₆N₂

SMILES

C(CC#N)C=CC#N

InChI

InChI=1S/C6H6N2/c7-5-3-1-2-4-6-8/h1,3H,2,4H2

InChIKey

ZQOHAQBXINVHHC-UHFFFAOYSA-N

Compound name

hex-2-enedinitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 606
Patents: 106.0531 Da
Monoisotopic Mass: 0.4
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]+	107.060376	134.4
[M+Na]+	129.042318	143.8
[M-H]-	105.045824	136.9
[M+NH4]+	124.086923	149.8
[M+K]+	145.016258	142.4
[M+H-H2O]+	89.050360	120.6
[M+HCOO]-	151.051301	147.8
[M+CH3COO]-	165.066951	205.8
[M+Na-2H]-	127.027766	138.6
[M]+	106.05255142	127.0
[M]-	106.05364858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe