CID 167726592

Methyl 4,4-dichloro-2-fluorobutanoate

Structural Information

Molecular Formula
C5H7Cl2FO2
SMILES
COC(=O)C(CC(Cl)Cl)F
InChI
InChI=1S/C5H7Cl2FO2/c1-10-5(9)3(8)2-4(6)7/h3-4H,2H2,1H3
InChIKey
LRRAYYZNUNUSSL-UHFFFAOYSA-N
Compound name
methyl 4,4-dichloro-2-fluorobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.98071 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.98799 129.8
[M+Na]+ 210.96993 138.4
[M-H]- 186.97343 128.6
[M+NH4]+ 206.01453 150.8
[M+K]+ 226.94387 135.7
[M+H-H2O]+ 170.97797 126.8
[M+HCOO]- 232.97891 141.4
[M+CH3COO]- 246.99456 180.5
[M+Na-2H]- 208.95538 132.5
[M]+ 187.98016 132.6
[M]- 187.98126 132.6
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.