CID 104087

4'-chloro-3',5'-dinitroacetophenone

Structural Information

Molecular Formula
C8H5ClN2O5
SMILES
CC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H5ClN2O5/c1-4(12)5-2-6(10(13)14)8(9)7(3-5)11(15)16/h2-3H,1H3
InChIKey
HRQFCDXXFJOADN-UHFFFAOYSA-N
Compound name
1-(4-chloro-3,5-dinitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

243.9887 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.99598 148.7
[M+Na]+ 266.97792 156.3
[M-H]- 242.98142 152.5
[M+NH4]+ 262.02252 164.7
[M+K]+ 282.95186 146.1
[M+H-H2O]+ 226.98596 153.1
[M+HCOO]- 288.98690 169.8
[M+CH3COO]- 303.00255 181.0
[M+Na-2H]- 264.96337 155.2
[M]+ 243.98815 148.8
[M]- 243.98925 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe