CID 4295003

5-nitro-2-pentanone

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C5H9NO3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3

InChIKey

MBFOTTCUUAIBDW-UHFFFAOYSA-N

Compound name

5-nitropentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 131.05824 Da
Monoisotopic Mass: 0.0
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]+	132.06552	125.4
[M+Na]+	154.04746	132.5
[M-H]-	130.05096	126.0
[M+NH4]+	149.09206	146.7
[M+K]+	170.02140	129.0
[M+H-H2O]+	114.05550	125.7
[M+HCOO]-	176.05644	150.4
[M+CH3COO]-	190.07209	167.0
[M+Na-2H]-	152.03291	132.5
[M]+	131.05769	125.4
[M]-	131.05879	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe