CID 46311092

Methyl 3-chloro-2,4-difluorobenzoate

Structural Information

Molecular Formula
C8H5ClF2O2
SMILES
COC(=O)C1=C(C(=C(C=C1)F)Cl)F
InChI
InChI=1S/C8H5ClF2O2/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3H,1H3
InChIKey
GKYHTALZVVERSW-UHFFFAOYSA-N
Compound name
methyl 3-chloro-2,4-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

205.99461 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.001886 132.5
[M+Na]+ 228.983828 144.2
[M-H]- 204.987334 134.6
[M+NH4]+ 224.028433 153.1
[M+K]+ 244.957768 140.6
[M+H-H2O]+ 188.991870 126.7
[M+HCOO]- 250.992811 150.6
[M+CH3COO]- 265.008461 184.4
[M+Na-2H]- 226.969276 136.6
[M]+ 205.99406142 134.5
[M]- 205.99515858 134.5
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

patents stripe