CID 3834824

1-(3-nitrophenyl)-3-(2,3,4-trifluoroanilino)-1-propanone

Structural Information

Molecular Formula
C15H11F3N2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=C(C(=C(C=C2)F)F)F
InChI
InChI=1S/C15H11F3N2O3/c16-11-4-5-12(15(18)14(11)17)19-7-6-13(21)9-2-1-3-10(8-9)20(22)23/h1-5,8,19H,6-7H2
InChIKey
RLZBSBWKCJMYRJ-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-3-(2,3,4-trifluoroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.07217 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07945 167.5
[M+Na]+ 347.06139 174.8
[M-H]- 323.06489 170.6
[M+NH4]+ 342.10599 180.3
[M+K]+ 363.03533 166.1
[M+H-H2O]+ 307.06943 161.3
[M+HCOO]- 369.07037 189.6
[M+CH3COO]- 383.08602 205.9
[M+Na-2H]- 345.04684 170.6
[M]+ 324.07162 163.3
[M]- 324.07272 163.3
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.