CID 10521422

3-bromo-2-fluoro-6-iodobenzoic acid

Structural Information

Molecular Formula
C7H3BrFIO2
SMILES
C1=CC(=C(C(=C1Br)F)C(=O)O)I
InChI
InChI=1S/C7H3BrFIO2/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2H,(H,11,12)
InChIKey
KKBOVNFQMMIFRV-UHFFFAOYSA-N
Compound name
3-bromo-2-fluoro-6-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

343.83453 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.84181 147.3
[M+Na]+ 366.82375 153.3
[M-H]- 342.82725 145.2
[M+NH4]+ 361.86835 163.5
[M+K]+ 382.79769 148.1
[M+H-H2O]+ 326.83179 143.4
[M+HCOO]- 388.83273 162.0
[M+CH3COO]- 402.84838 194.0
[M+Na-2H]- 364.80920 141.1
[M]+ 343.83398 161.2
[M]- 343.83508 161.2
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