CID 14792285

1-(4-chloro-3-nitrophenyl)propan-1-one

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
CCC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO3/c1-2-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKey
OGEKZGZVHGKFGG-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

213.01927 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.026546 141.6
[M+Na]+ 236.008488 150.1
[M-H]- 212.011994 145.5
[M+NH4]+ 231.053093 160.5
[M+K]+ 251.982428 143.1
[M+H-H2O]+ 196.016530 141.7
[M+HCOO]- 258.017471 162.2
[M+CH3COO]- 272.033121 180.5
[M+Na-2H]- 233.993936 147.4
[M]+ 213.01872142 143.3
[M]- 213.01981858 143.3
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