CID 3879140

4-methyl-4-nitrovaleronitrile

Structural Information

Molecular Formula

C₆H₁₀N₂O₂

SMILES

CC(C)(CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C6H10N2O2/c1-6(2,8(9)10)4-3-5-7/h3-4H2,1-2H3

InChIKey

NBEZXTYDFSHDFX-UHFFFAOYSA-N

Compound name

4-methyl-4-nitropentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 142.07423 Da
Monoisotopic Mass: 0.7
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]+	143.081506	133.7
[M+Na]+	165.063448	142.2
[M-H]-	141.066954	134.7
[M+NH4]+	160.108053	152.6
[M+K]+	181.037388	138.9
[M+H-H2O]+	125.071490	127.2
[M+HCOO]-	187.072431	153.7
[M+CH3COO]-	201.088081	183.4
[M+Na-2H]-	163.048896	141.4
[M]+	142.07368142	128.4
[M]-	142.07477858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe