CID 81429838

Methyl 4-bromo-2-fluoro-5-iodobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 154.7
[M+Na]+ 380.83938 151.9
[M+NH4]+ 375.88398 155.1
[M+K]+ 396.81332 154.4
[M-H]- 356.84288 148.5
[M+Na-2H]- 378.82483 146.3
[M]+ 357.84961 150.4
[M]- 357.85071 150.4
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

No patent data available for this compound.