CID 122953

4-aminobutanenitrile

Structural Information

Molecular Formula

C₄H₈N₂

SMILES

C(CC#N)CN

InChI

InChI=1S/C4H8N2/c5-3-1-2-4-6/h1-3,5H2

InChIKey

XGYKKVTZDQDYJQ-UHFFFAOYSA-N

Compound name

4-aminobutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1037
Patents: 84.06875 Da
Monoisotopic Mass: -0.7
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]+	85.076026	114.7
[M+Na]+	107.057968	123.6
[M-H]-	83.061474	115.4
[M+NH4]+	102.102573	135.9
[M+K]+	123.031908	123.5
[M+H-H2O]+	67.066010	103.9
[M+HCOO]-	129.066951	136.0
[M+CH3COO]-	143.082601	180.3
[M+Na-2H]-	105.043416	121.9
[M]+	84.06820142	108.7
[M]-	84.06929858	108.7

Literature stripe

literature stripe

Patent stripe

patents stripe