CID 5324720

3-aminocrotononitrile

Structural Information

Molecular Formula

C₄H₆N₂

SMILES

C/C(=C\C#N)/N

InChI

InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3/b4-2+

InChIKey

DELJOESCKJGFML-DUXPYHPUSA-N

Compound name

(E)-3-aminobut-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1588
Patents: 82.0531 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]+	83.060376	116.7
[M+Na]+	105.04232	125.7
[M-H]-	81.045824	117.5
[M+NH4]+	100.08692	137.9
[M+K]+	121.01626	125.4
[M+H-H2O]+	65.050360	105.9
[M+HCOO]-	127.05130	137.2
[M+CH3COO]-	141.06695	179.5
[M+Na-2H]-	103.02777	122.5
[M]+	82.052551	109.3
[M]-	82.053649	109.3

Literature stripe

literature stripe

Patent stripe

patents stripe