CID 59889044

4-bromo-2,3,6-trifluorobenzoic acid

Structural Information

Molecular Formula
C7H2BrF3O2
SMILES
C1=C(C(=C(C(=C1Br)F)F)C(=O)O)F
InChI
InChI=1S/C7H2BrF3O2/c8-2-1-3(9)4(7(12)13)6(11)5(2)10/h1H,(H,12,13)
InChIKey
MTBBITIXENCEHJ-UHFFFAOYSA-N
Compound name
4-bromo-2,3,6-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

253.91904 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.92632 140.3
[M+Na]+ 276.90826 154.5
[M-H]- 252.91176 142.7
[M+NH4]+ 271.95286 160.8
[M+K]+ 292.88220 142.7
[M+H-H2O]+ 236.91630 138.6
[M+HCOO]- 298.91724 157.9
[M+CH3COO]- 312.93289 189.7
[M+Na-2H]- 274.89371 144.0
[M]+ 253.91849 155.6
[M]- 253.91959 155.6
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

patents stripe