CID 129321974

Methyl 3-bromo-2-fluoro-6-iodobenzoate

Structural Information

Molecular Formula
C8H5BrFIO2
SMILES
COC(=O)C1=C(C=CC(=C1F)Br)I
InChI
InChI=1S/C8H5BrFIO2/c1-13-8(12)6-5(11)3-2-4(9)7(6)10/h2-3H,1H3
InChIKey
FYRSGGGTNFARPF-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2-fluoro-6-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

357.85016 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.85744 150.2
[M+Na]+ 380.83938 156.4
[M-H]- 356.84288 149.2
[M+NH4]+ 375.88398 166.7
[M+K]+ 396.81332 151.8
[M+H-H2O]+ 340.84742 146.0
[M+HCOO]- 402.84836 166.0
[M+CH3COO]- 416.86401 198.3
[M+Na-2H]- 378.82483 144.2
[M]+ 357.84961 166.1
[M]- 357.85071 166.1
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