CID 4414994

1-(4-fluorophenyl)-3-(3-nitroanilino)-1-propanone

Structural Information

Molecular Formula
C15H13FN2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NCCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H13FN2O3/c16-12-6-4-11(5-7-12)15(19)8-9-17-13-2-1-3-14(10-13)18(20)21/h1-7,10,17H,8-9H2
InChIKey
VHMXUCFMTFIYBP-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-(3-nitroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09103 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.098306 162.5
[M+Na]+ 311.080248 167.8
[M-H]- 287.083754 167.6
[M+NH4]+ 306.124853 176.3
[M+K]+ 327.054188 160.0
[M+H-H2O]+ 271.088290 157.9
[M+HCOO]- 333.089231 186.8
[M+CH3COO]- 347.104881 198.1
[M+Na-2H]- 309.065696 168.1
[M]+ 288.09048142 159.7
[M]- 288.09157858 159.7
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

No patent data available for this compound.