CID 5399170

4-[2-(4-bromo-2-fluorophenoxy)phenyl]-3-buten-2-one

Structural Information

Molecular Formula
C16H12BrFO2
SMILES
CC(=O)/C=C/C1=CC=CC=C1OC2=C(C=C(C=C2)Br)F
InChI
InChI=1S/C16H12BrFO2/c1-11(19)6-7-12-4-2-3-5-15(12)20-16-9-8-13(17)10-14(16)18/h2-10H,1H3/b7-6+
InChIKey
NULGMYYXDTUAJE-VOTSOKGWSA-N
Compound name
(E)-4-[2-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.00046 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.00774 167.5
[M+Na]+ 356.98968 172.1
[M+NH4]+ 352.03428 171.4
[M+K]+ 372.96362 170.3
[M-H]- 332.99318 168.7
[M+Na-2H]- 354.97513 171.9
[M]+ 333.99991 167.3
[M]- 334.00101 167.3
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.