CID 80503001

Methyl 2-chloro-2-(3-chloro-4-fluorophenyl)acetate

Structural Information

Molecular Formula
C9H7Cl2FO2
SMILES
COC(=O)C(C1=CC(=C(C=C1)F)Cl)Cl
InChI
InChI=1S/C9H7Cl2FO2/c1-14-9(13)8(11)5-2-3-7(12)6(10)4-5/h2-4,8H,1H3
InChIKey
VQSALKGMVWNVCK-UHFFFAOYSA-N
Compound name
methyl 2-chloro-2-(3-chloro-4-fluorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.98071 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.98799 140.2
[M+Na]+ 258.96993 150.6
[M-H]- 234.97343 142.6
[M+NH4]+ 254.01453 159.7
[M+K]+ 274.94387 146.1
[M+H-H2O]+ 218.97797 135.9
[M+HCOO]- 280.97891 153.0
[M+CH3COO]- 294.99456 189.0
[M+Na-2H]- 256.95538 143.2
[M]+ 235.98016 143.9
[M]- 235.98126 143.9
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.