CID 81429178

5-bromo-4-chloro-2-iodobenzoic acid

Structural Information

Molecular Formula
C7H3BrClIO2
SMILES
C1=C(C(=CC(=C1Br)Cl)I)C(=O)O
InChI
InChI=1S/C7H3BrClIO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)
InChIKey
OIRHBMUINQAWEH-UHFFFAOYSA-N
Compound name
5-bromo-4-chloro-2-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

359.80496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.81224 146.7
[M+Na]+ 382.79418 153.8
[M-H]- 358.79768 145.9
[M+NH4]+ 377.83878 163.3
[M+K]+ 398.76812 147.0
[M+H-H2O]+ 342.80222 144.6
[M+HCOO]- 404.80316 158.4
[M+CH3COO]- 418.81881 195.0
[M+Na-2H]- 380.77963 141.2
[M]+ 359.80441 163.5
[M]- 359.80551 163.5
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