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]+ 291.00268 154.8
[M+Na]+ 312.98462 166.1
[M-H]- 288.98812 159.8
[M+NH4]+ 308.02922 174.3
[M+K]+ 328.95856 155.6
[M+H-H2O]+ 272.99266 153.5
[M+HCOO]- 334.99360 174.9
[M+CH3COO]- 349.00925 197.2
[M+Na-2H]- 310.97007 159.6
[M]+ 289.99485 176.2
[M]- 289.99595 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