CID 12264009

4-methyl-4-nitrovaleraldehyde

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

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

InChI

InChI=1S/C6H11NO3/c1-6(2,7(9)10)4-3-5-8/h5H,3-4H2,1-2H3

InChIKey

YDVAFDALOGXWTO-UHFFFAOYSA-N

Compound name

4-methyl-4-nitropentanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 145.0739 Da
Monoisotopic Mass: 0.4
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]+	146.081176	129.3
[M+Na]+	168.063118	136.6
[M-H]-	144.066624	130.0
[M+NH4]+	163.107723	150.3
[M+K]+	184.037058	132.8
[M+H-H2O]+	128.071160	130.0
[M+HCOO]-	190.072101	153.4
[M+CH3COO]-	204.087751	169.5
[M+Na-2H]-	166.048566	138.3
[M]+	145.07335142	129.8
[M]-	145.07444858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe