CID 71743537

Methyl 2-bromo-6-iodobenzoate

Structural Information

Molecular Formula
C8H6BrIO2
SMILES
COC(=O)C1=C(C=CC=C1I)Br
InChI
InChI=1S/C8H6BrIO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
InChIKey
FYAVLNMQBCJMLV-UHFFFAOYSA-N
Compound name
methyl 2-bromo-6-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

339.8596 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.86688 148.4
[M+Na]+ 362.84882 153.8
[M-H]- 338.85232 148.4
[M+NH4]+ 357.89342 165.3
[M+K]+ 378.82276 149.6
[M+H-H2O]+ 322.85686 145.0
[M+HCOO]- 384.85780 165.2
[M+CH3COO]- 398.87345 194.9
[M+Na-2H]- 360.83427 143.5
[M]+ 339.85905 165.0
[M]- 339.86015 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