CID 3349051

477334-29-5

Structural Information

Molecular Formula
C16H13F3N2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C16H13F3N2O3/c17-16(18,19)12-4-6-13(7-5-12)20-9-8-15(22)11-2-1-3-14(10-11)21(23)24/h1-7,10,20H,8-9H2
InChIKey
ODVNPHXFPCGIOO-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-3-[4-(trifluoromethyl)anilino]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.08783 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09511 171.5
[M+Na]+ 361.07705 177.1
[M-H]- 337.08055 174.1
[M+NH4]+ 356.12165 183.4
[M+K]+ 377.05099 168.6
[M+H-H2O]+ 321.08509 165.4
[M+HCOO]- 383.08603 191.8
[M+CH3COO]- 397.10168 206.1
[M+Na-2H]- 359.06250 176.8
[M]+ 338.08728 166.3
[M]- 338.08838 166.3
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

No patent data available for this compound.