CID 5064110

477334-18-2

Structural Information

Molecular Formula
C17H14F3NO3
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CCNC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H14F3NO3/c18-17(19,20)12-2-4-13(5-3-12)21-8-7-14(22)11-1-6-15-16(9-11)24-10-23-15/h1-6,9,21H,7-8,10H2
InChIKey
RCBVYVVYUVWQQO-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0926 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09988 174.7
[M+Na]+ 360.08182 182.0
[M-H]- 336.08532 179.6
[M+NH4]+ 355.12642 187.8
[M+K]+ 376.05576 179.6
[M+H-H2O]+ 320.08986 165.3
[M+HCOO]- 382.09080 191.3
[M+CH3COO]- 396.10645 210.4
[M+Na-2H]- 358.06727 179.0
[M]+ 337.09205 173.4
[M]- 337.09315 173.4
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.