CID 307640

1-(3-acetylphenyl)-3-(4-fluoro-3-nitrophenyl)urea

Structural Information

Molecular Formula
C15H12FN3O4
SMILES
CC(=O)C1=CC(=CC=C1)NC(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-]
InChI
InChI=1S/C15H12FN3O4/c1-9(20)10-3-2-4-11(7-10)17-15(21)18-12-5-6-13(16)14(8-12)19(22)23/h2-8H,1H3,(H2,17,18,21)
InChIKey
UHEOWLKUOMPKJM-UHFFFAOYSA-N
Compound name
1-(3-acetylphenyl)-3-(4-fluoro-3-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.08118 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08846 167.2
[M+Na]+ 340.07040 172.4
[M-H]- 316.07390 172.8
[M+NH4]+ 335.11500 179.6
[M+K]+ 356.04434 165.4
[M+H-H2O]+ 300.07844 162.4
[M+HCOO]- 362.07938 191.9
[M+CH3COO]- 376.09503 204.9
[M+Na-2H]- 338.05585 171.8
[M]+ 317.08063 164.0
[M]- 317.08173 164.0
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.