CID 122620788

Methyl 4-bromo-2,3,5-trifluorobenzoate

Structural Information

Molecular Formula
C8H4BrF3O2
SMILES
COC(=O)C1=CC(=C(C(=C1F)F)Br)F
InChI
InChI=1S/C8H4BrF3O2/c1-14-8(13)3-2-4(10)5(9)7(12)6(3)11/h2H,1H3
InChIKey
CHQARQAIGBCZHG-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2,3,5-trifluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

267.9347 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.94198 144.1
[M+Na]+ 290.92392 158.5
[M-H]- 266.92742 147.8
[M+NH4]+ 285.96852 164.9
[M+K]+ 306.89786 147.4
[M+H-H2O]+ 250.93196 142.1
[M+HCOO]- 312.93290 162.9
[M+CH3COO]- 326.94855 194.3
[M+Na-2H]- 288.90937 147.9
[M]+ 267.93415 161.5
[M]- 267.93525 161.5
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