CID 11078356

Methyl 5-bromo-2-iodobenzoate

Structural Information

Molecular Formula
C8H6BrIO2
SMILES
COC(=O)C1=C(C=CC(=C1)Br)I
InChI
InChI=1S/C8H6BrIO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChIKey
CJRHLSZJEFJDLA-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

690
Patents

339.8596 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.866876 148.4
[M+Na]+ 362.848818 153.8
[M-H]- 338.852324 148.4
[M+NH4]+ 357.893423 165.3
[M+K]+ 378.822758 149.6
[M+H-H2O]+ 322.856860 145.0
[M+HCOO]- 384.857801 165.2
[M+CH3COO]- 398.873451 194.9
[M+Na-2H]- 360.834266 143.5
[M]+ 339.85905142 165.0
[M]- 339.86014858 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe