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]+ 214.02655 141.6
[M+Na]+ 236.00849 150.1
[M-H]- 212.01199 145.5
[M+NH4]+ 231.05309 160.5
[M+K]+ 251.98243 143.1
[M+H-H2O]+ 196.01653 141.7
[M+HCOO]- 258.01747 162.2
[M+CH3COO]- 272.03312 180.5
[M+Na-2H]- 233.99394 147.4
[M]+ 213.01872 143.3
[M]- 213.01982 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