CID 15370695

210491-38-6

Structural Information

Molecular Formula
C9H3BrF6O2
SMILES
C1=C(C=C(C(=C1C(F)(F)F)C(=O)O)C(F)(F)F)Br
InChI
InChI=1S/C9H3BrF6O2/c10-3-1-4(8(11,12)13)6(7(17)18)5(2-3)9(14,15)16/h1-2H,(H,17,18)
InChIKey
ISXFFWSLEJLRHB-UHFFFAOYSA-N
Compound name
4-bromo-2,6-bis(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

335.92206 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.92934 164.1
[M+Na]+ 358.91128 177.6
[M-H]- 334.91478 162.6
[M+NH4]+ 353.95588 181.1
[M+K]+ 374.88522 164.9
[M+H-H2O]+ 318.91932 160.1
[M+HCOO]- 380.92026 175.0
[M+CH3COO]- 394.93591 201.8
[M+Na-2H]- 356.89673 166.6
[M]+ 335.92151 174.4
[M]- 335.92261 174.4
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

patents stripe