CID 91882310

Methyl 2-bromo-3-iodobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

339.8596 Da
Monoisotopic Mass

3.1
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

No literature data available for this compound.

Patent stripe

patents stripe