CID 4295003

5-nitro-2-pentanone

Structural Information

Molecular Formula
C5H9NO3
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

81
Patents

131.05824 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.06552 124.7
[M+Na]+ 154.04746 135.3
[M+NH4]+ 149.09206 132.1
[M+K]+ 170.02140 133.3
[M-H]- 130.05096 124.8
[M+Na-2H]- 152.03291 127.9
[M]+ 131.05769 125.8
[M]- 131.05879 125.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe