CID 2759832

Methyl 4-chloro-2-fluorobenzoate

Structural Information

Molecular Formula
C8H6ClFO2
SMILES
COC(=O)C1=C(C=C(C=C1)Cl)F
InChI
InChI=1S/C8H6ClFO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
InChIKey
FBSXNLLHWUMFEW-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

188.00403 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01131 131.0
[M+Na]+ 210.99325 141.7
[M-H]- 186.99675 134.1
[M+NH4]+ 206.03785 152.1
[M+K]+ 226.96719 138.5
[M+H-H2O]+ 171.00129 125.9
[M+HCOO]- 233.00223 150.1
[M+CH3COO]- 247.01788 180.5
[M+Na-2H]- 208.97870 136.3
[M]+ 188.00348 133.7
[M]- 188.00458 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe