CID 4398743

477333-88-3

Structural Information

Molecular Formula
C16H14FNO3
SMILES
C1OC2=C(O1)C=C(C=C2)NCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H14FNO3/c17-12-3-1-11(2-4-12)14(19)7-8-18-13-5-6-15-16(9-13)21-10-20-15/h1-6,9,18H,7-8,10H2
InChIKey
MWGZEVYWACMQSK-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-ylamino)-1-(4-fluorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.09576 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10304 163.8
[M+Na]+ 310.08498 170.9
[M-H]- 286.08848 171.3
[M+NH4]+ 305.12958 179.0
[M+K]+ 326.05892 169.2
[M+H-H2O]+ 270.09302 155.8
[M+HCOO]- 332.09396 184.5
[M+CH3COO]- 346.10961 202.2
[M+Na-2H]- 308.07043 168.9
[M]+ 287.09521 165.0
[M]- 287.09631 165.0
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.