CID 62224368

Methyl 2-chloro-2-(3-fluorophenyl)acetate

Structural Information

Molecular Formula
C9H8ClFO2
SMILES
COC(=O)C(C1=CC(=CC=C1)F)Cl
InChI
InChI=1S/C9H8ClFO2/c1-13-9(12)8(10)6-3-2-4-7(11)5-6/h2-5,8H,1H3
InChIKey
LRGZIEJDQLKLCK-UHFFFAOYSA-N
Compound name
methyl 2-chloro-2-(3-fluorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.01968 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.026956 136.4
[M+Na]+ 225.008898 145.4
[M-H]- 201.012404 139.0
[M+NH4]+ 220.053503 156.5
[M+K]+ 240.982838 142.5
[M+H-H2O]+ 185.016940 131.0
[M+HCOO]- 247.017881 154.1
[M+CH3COO]- 261.033531 183.2
[M+Na-2H]- 222.994346 140.6
[M]+ 202.01913142 138.5
[M]- 202.02022858 138.5
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.