CID 76373

(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

2
Annotation Hits: 0
References: 124
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	121.9
[M+Na]+	135.08927	130.1
[M-H]-	111.09277	122.7
[M+NH4]+	130.13387	142.4
[M+K]+	151.06321	129.8
[M+H-H2O]+	95.097310	110.7
[M+HCOO]-	157.09825	143.2
[M+CH3COO]-	171.11390	186.4
[M+Na-2H]-	133.07472	129.2
[M]+	112.09950	117.5
[M]-	112.10060	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe