CID 81430884

Methyl 5-bromo-4-chloro-2-iodobenzoate

Structural Information

Molecular Formula
C8H5BrClIO2
SMILES
COC(=O)C1=CC(=C(C=C1I)Cl)Br
InChI
InChI=1S/C8H5BrClIO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,1H3
InChIKey
MJGLOYDQWHRROF-UHFFFAOYSA-N
Compound name
methyl 5-bromo-4-chloro-2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.82062 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.82790 149.8
[M+Na]+ 396.80984 157.0
[M-H]- 372.81334 150.1
[M+NH4]+ 391.85444 166.7
[M+K]+ 412.78378 150.9
[M+H-H2O]+ 356.81788 147.4
[M+HCOO]- 418.81882 162.6
[M+CH3COO]- 432.83447 199.3
[M+Na-2H]- 394.79529 144.4
[M]+ 373.82007 168.5
[M]- 373.82117 168.5
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.