CID 71300221

Methyl 3-{4-[(2-bromo-5-fluorophenyl)methoxy]phenyl}propanoate

Structural Information

Molecular Formula
C17H16BrFO3
SMILES
COC(=O)CCC1=CC=C(C=C1)OCC2=C(C=CC(=C2)F)Br
InChI
InChI=1S/C17H16BrFO3/c1-21-17(20)9-4-12-2-6-15(7-3-12)22-11-13-10-14(19)5-8-16(13)18/h2-3,5-8,10H,4,9,11H2,1H3
InChIKey
KXEWTZHGAMRSTH-UHFFFAOYSA-N
Compound name
methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

366.0267 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.03398 176.8
[M+Na]+ 389.01592 187.3
[M-H]- 365.01942 184.5
[M+NH4]+ 384.06052 193.1
[M+K]+ 404.98986 175.7
[M+H-H2O]+ 349.02396 174.2
[M+HCOO]- 411.02490 196.2
[M+CH3COO]- 425.04055 211.0
[M+Na-2H]- 387.00137 179.9
[M]+ 366.02615 198.1
[M]- 366.02725 198.1
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

patents stripe