CID 11829373

3-methylpentanenitrile

Structural Information

Molecular Formula

C₆H₁₁N

SMILES

CCC(C)CC#N

InChI

InChI=1S/C6H11N/c1-3-6(2)4-5-7/h6H,3-4H2,1-2H3

InChIKey

MMRQLDRBAXLMRH-UHFFFAOYSA-N

Compound name

3-methylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 158
Patents: 97.08915 Da
Monoisotopic Mass: 1.8
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]+	98.096426	118.6
[M+Na]+	120.078368	127.5
[M-H]-	96.081874	119.7
[M+NH4]+	115.122973	139.9
[M+K]+	136.052308	127.4
[M+H-H2O]+	80.086410	108.0
[M+HCOO]-	142.087351	138.2
[M+CH3COO]-	156.103001	182.9
[M+Na-2H]-	118.063816	124.7
[M]+	97.08860142	114.4
[M]-	97.08969858	114.4

Literature stripe

literature stripe

Patent stripe

patents stripe