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]+ 340.86688 148.8
[M+Na]+ 362.84882 154.5
[M-H]- 338.85232 147.8
[M+NH4]+ 357.89342 165.2
[M+K]+ 378.82276 149.4
[M+H-H2O]+ 322.85686 145.6
[M+HCOO]- 384.85780 164.1
[M+CH3COO]- 398.87345 194.3
[M+Na-2H]- 360.83427 142.7
[M]+ 339.85905 164.1
[M]- 339.86015 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