CID 219602

Tert-butylacetonitrile

Structural Information

Molecular Formula

C₆H₁₁N

SMILES

CC(C)(C)CC#N

InChI

InChI=1S/C6H11N/c1-6(2,3)4-5-7/h4H2,1-3H3

InChIKey

XFOWYEKVIRMOBI-UHFFFAOYSA-N

Compound name

3,3-dimethylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 550
Patents: 97.08915 Da
Monoisotopic Mass: 1.6
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]+	98.096426	120.8
[M+Na]+	120.078368	130.3
[M-H]-	96.081874	122.2
[M+NH4]+	115.122973	142.4
[M+K]+	136.052308	130.3
[M+H-H2O]+	80.086410	110.7
[M+HCOO]-	142.087351	139.9
[M+CH3COO]-	156.103001	181.8
[M+Na-2H]-	118.063816	128.3
[M]+	97.08860142	116.7
[M]-	97.08969858	116.7

Literature stripe

literature stripe

Patent stripe

patents stripe