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]+ 374.827896 149.8
[M+Na]+ 396.809838 157.0
[M-H]- 372.813344 150.1
[M+NH4]+ 391.854443 166.7
[M+K]+ 412.783778 150.9
[M+H-H2O]+ 356.817880 147.4
[M+HCOO]- 418.818821 162.6
[M+CH3COO]- 432.834471 199.3
[M+Na-2H]- 394.795286 144.4
[M]+ 373.82007142 168.5
[M]- 373.82116858 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.