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

10
Patents

357.85016 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.857436 150.2
[M+Na]+ 380.839378 156.4
[M-H]- 356.842884 149.2
[M+NH4]+ 375.883983 166.7
[M+K]+ 396.813318 151.8
[M+H-H2O]+ 340.847420 146.0
[M+HCOO]- 402.848361 166.0
[M+CH3COO]- 416.864011 198.3
[M+Na-2H]- 378.824826 144.2
[M]+ 357.84961142 166.1
[M]- 357.85070858 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