CID 43378172

Methyl 4-(4-bromo-2-fluorophenoxy)butanoate

Structural Information

Molecular Formula
C11H12BrFO3
SMILES
COC(=O)CCCOC1=C(C=C(C=C1)Br)F
InChI
InChI=1S/C11H12BrFO3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3
InChIKey
QZJFQHBBSKMCFF-UHFFFAOYSA-N
Compound name
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

289.9954 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.002676 154.8
[M+Na]+ 312.984618 166.1
[M-H]- 288.988124 159.8
[M+NH4]+ 308.029223 174.3
[M+K]+ 328.958558 155.6
[M+H-H2O]+ 272.992660 153.5
[M+HCOO]- 334.993601 174.9
[M+CH3COO]- 349.009251 197.2
[M+Na-2H]- 310.970066 159.6
[M]+ 289.99485142 176.2
[M]- 289.99594858 176.2
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