CID 70698

Butanenitrile, 3-imino-

Structural Information

Molecular Formula

C₄H₆N₂

SMILES

CC(=N)CC#N

InChI

InChI=1S/C4H6N2/c1-4(6)2-3-5/h6H,2H2,1H3

InChIKey

CSIFGMFVGDBOQC-UHFFFAOYSA-N

Compound name

3-iminobutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1741
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	115.6
[M+Na]+	105.04232	124.5
[M-H]-	81.045824	116.8
[M+NH4]+	100.08692	136.9
[M+K]+	121.01626	124.5
[M+H-H2O]+	65.050360	104.8
[M+HCOO]-	127.05130	136.6
[M+CH3COO]-	141.06695	180.8
[M+Na-2H]-	103.02777	122.4
[M]+	82.052551	109.2
[M]-	82.053649	109.2

Literature stripe

literature stripe

Patent stripe

patents stripe