CID 81445333

Methyl 4-bromo-3-chloro-2,6-difluorobenzoate

Structural Information

Molecular Formula
C8H4BrClF2O2
SMILES
COC(=O)C1=C(C(=C(C=C1F)Br)Cl)F
InChI
InChI=1S/C8H4BrClF2O2/c1-14-8(13)5-4(11)2-3(9)6(10)7(5)12/h2H,1H3
InChIKey
YAOYAGCLBFNBGZ-UHFFFAOYSA-N
Compound name
methyl 4-bromo-3-chloro-2,6-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.90512 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.91240 143.8
[M+Na]+ 306.89434 159.3
[M-H]- 282.89784 148.7
[M+NH4]+ 301.93894 165.1
[M+K]+ 322.86828 146.5
[M+H-H2O]+ 266.90238 143.7
[M+HCOO]- 328.90332 159.5
[M+CH3COO]- 342.91897 195.2
[M+Na-2H]- 304.87979 148.2
[M]+ 283.90457 164.4
[M]- 283.90567 164.4
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.