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]+ 367.033976 176.8
[M+Na]+ 389.015918 187.3
[M-H]- 365.019424 184.5
[M+NH4]+ 384.060523 193.1
[M+K]+ 404.989858 175.7
[M+H-H2O]+ 349.023960 174.2
[M+HCOO]- 411.024901 196.2
[M+CH3COO]- 425.040551 211.0
[M+Na-2H]- 387.001366 179.9
[M]+ 366.02615142 198.1
[M]- 366.02724858 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