CID 258569

3,5-dinitroacetophenone

Structural Information

Molecular Formula
C8H6N2O5
SMILES
CC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3
InChIKey
WGJQPJOLPLYFJH-UHFFFAOYSA-N
Compound name
1-(3,5-dinitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

210.02766 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.03494 141.6
[M+Na]+ 233.01688 148.4
[M-H]- 209.02038 145.7
[M+NH4]+ 228.06148 158.1
[M+K]+ 248.99082 139.5
[M+H-H2O]+ 193.02492 144.7
[M+HCOO]- 255.02586 167.2
[M+CH3COO]- 269.04151 176.2
[M+Na-2H]- 231.00233 149.5
[M]+ 210.02711 139.3
[M]- 210.02821 139.3
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