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: 94
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]+	146.08118	128.1
[M+Na]+	168.06312	138.6
[M+NH4]+	163.10772	135.3
[M+K]+	184.03706	136.9
[M-H]-	144.06662	127.8
[M+Na-2H]-	166.04857	131.5
[M]+	145.07335	129.2
[M]-	145.07445	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe