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]+ 289.09831 162.5
[M+Na]+ 311.08025 167.8
[M-H]- 287.08375 167.6
[M+NH4]+ 306.12485 176.3
[M+K]+ 327.05419 160.0
[M+H-H2O]+ 271.08829 157.9
[M+HCOO]- 333.08923 186.8
[M+CH3COO]- 347.10488 198.1
[M+Na-2H]- 309.06570 168.1
[M]+ 288.09048 159.7
[M]- 288.09158 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.