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

0
Patents

245.96918 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.97646 142.6
[M+Na]+ 268.95840 155.0
[M-H]- 244.96190 148.1
[M+NH4]+ 264.00300 164.0
[M+K]+ 284.93234 144.4
[M+H-H2O]+ 228.96644 142.1
[M+HCOO]- 290.96738 163.3
[M+CH3COO]- 304.98303 189.7
[M+Na-2H]- 266.94385 148.6
[M]+ 245.96863 162.1
[M]- 245.96973 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

No patent data available for this compound.