CID 12751987

7391-58-4

Structural Information

Molecular Formula

C₇H₁₀N₂

SMILES

CCCCC(C#N)C#N

InChI

InChI=1S/C7H10N2/c1-2-3-4-7(5-8)6-9/h7H,2-4H2,1H3

InChIKey

IHHJYYHYSAGXEE-UHFFFAOYSA-N

Compound name

2-butylpropanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 122.0844 Da
Monoisotopic Mass: 1.9
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]+	123.09168	137.7
[M+Na]+	145.07362	146.4
[M-H]-	121.07712	140.1
[M+NH4]+	140.11822	152.6
[M+K]+	161.04756	145.5
[M+H-H2O]+	105.08166	123.7
[M+HCOO]-	167.08260	150.2
[M+CH3COO]-	181.09825	209.3
[M+Na-2H]-	143.05907	140.8
[M]+	122.08385	130.6
[M]-	122.08495	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe