CID 100912177

1427451-43-1

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
COC(=O)CC1=C(C(=CC=C1)Br)F
InChI
InChI=1S/C9H8BrFO2/c1-13-8(12)5-6-3-2-4-7(10)9(6)11/h2-4H,5H2,1H3
InChIKey
ALPXGXOFMZOFAG-UHFFFAOYSA-N
Compound name
methyl 2-(3-bromo-2-fluorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

245.96918 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.976456 142.6
[M+Na]+ 268.958398 155.0
[M-H]- 244.961904 148.1
[M+NH4]+ 264.003003 164.0
[M+K]+ 284.932338 144.4
[M+H-H2O]+ 228.966440 142.1
[M+HCOO]- 290.967381 163.3
[M+CH3COO]- 304.983031 189.7
[M+Na-2H]- 266.943846 148.6
[M]+ 245.96863142 162.1
[M]- 245.96972858 162.1
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