CID 69893164

5-bromo-3-iodo-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H6BrIO2
SMILES
CC1=C(C=C(C=C1I)Br)C(=O)O
InChI
InChI=1S/C8H6BrIO2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKey
MEEJCTGTAAQGIF-UHFFFAOYSA-N
Compound name
5-bromo-3-iodo-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

339.8596 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.866876 148.8
[M+Na]+ 362.848818 154.5
[M-H]- 338.852324 147.8
[M+NH4]+ 357.893423 165.2
[M+K]+ 378.822758 149.4
[M+H-H2O]+ 322.856860 145.6
[M+HCOO]- 384.857801 164.1
[M+CH3COO]- 398.873451 194.3
[M+Na-2H]- 360.834266 142.7
[M]+ 339.85905142 164.1
[M]- 339.86014858 164.1
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