CID 18451526

2-(5-bromo-2-iodophenyl)acetic acid

Structural Information

Molecular Formula
C8H6BrIO2
SMILES
C1=CC(=C(C=C1Br)CC(=O)O)I
InChI
InChI=1S/C8H6BrIO2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
HRLIMSANESJAIA-UHFFFAOYSA-N
Compound name
2-(5-bromo-2-iodophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

339.8596 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.866876 150.4
[M+Na]+ 362.848818 155.3
[M-H]- 338.852324 149.0
[M+NH4]+ 357.893423 166.6
[M+K]+ 378.822758 150.2
[M+H-H2O]+ 322.856860 147.0
[M+HCOO]- 384.857801 165.7
[M+CH3COO]- 398.873451 193.2
[M+Na-2H]- 360.834266 144.8
[M]+ 339.85905142 165.3
[M]- 339.86014858 165.3
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