CID 131384198

2-bromo-6-fluoro-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H3BrF4O2
SMILES
C1=C(C=C(C(=C1F)C(=O)O)Br)C(F)(F)F
InChI
InChI=1S/C8H3BrF4O2/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H,14,15)
InChIKey
HRARIOBAKONHEU-UHFFFAOYSA-N
Compound name
2-bromo-6-fluoro-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

285.92526 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.932536 150.7
[M+Na]+ 308.914478 164.2
[M-H]- 284.917984 151.6
[M+NH4]+ 303.959083 169.8
[M+K]+ 324.888418 152.0
[M+H-H2O]+ 268.922520 148.3
[M+HCOO]- 330.923461 165.5
[M+CH3COO]- 344.939111 193.8
[M+Na-2H]- 306.899926 154.4
[M]+ 285.92471142 164.1
[M]- 285.92580858 164.1
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