CID 76373

(n-butylamino)acetonitrile

Structural Information

Molecular Formula

C₆H₁₂N₂

SMILES

CCCCNCC#N

InChI

InChI=1S/C6H12N2/c1-2-3-5-8-6-4-7/h8H,2-3,5-6H2,1H3

InChIKey

SPMMZKAWNAKPJM-UHFFFAOYSA-N

Compound name

2-(butylamino)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 112.10005 Da
Monoisotopic Mass: 0.8
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]+	113.10733	125.7
[M+Na]+	135.08927	135.3
[M+NH4]+	130.13387	130.6
[M+K]+	151.06321	126.2
[M-H]-	111.09277	119.2
[M+Na-2H]-	133.07472	128.0
[M]+	112.09950	124.2
[M]-	112.10060	124.2

Literature stripe

literature stripe

Patent stripe

patents stripe