CID 17750019

Methyl 3-bromo-4-iodobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
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

literature stripe

Patent stripe

patents stripe