CID 199809

2-pentanone, 5,5,5-trinitro-

Structural Information

Molecular Formula
C5H7N3O7
SMILES
CC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C5H7N3O7/c1-4(9)2-3-5(6(10)11,7(12)13)8(14)15/h2-3H2,1H3
InChIKey
MDCNPJLSZBVFGL-UHFFFAOYSA-N
Compound name
5,5,5-trinitropentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

221.0284 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03568 169.8
[M+Na]+ 244.01762 176.8
[M-H]- 220.02112 174.8
[M+NH4]+ 239.06222 178.4
[M+K]+ 259.99156 173.6
[M+H-H2O]+ 204.02566 149.2
[M+HCOO]- 266.02660 185.2
[M+CH3COO]- 280.04225 173.7
[M+Na-2H]- 242.00307 167.8
[M]+ 221.02785 163.5
[M]- 221.02895 163.5
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